data_bmse001300 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001300 _Entry.Title ; Dihydroisorescinnamine ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2019-09-18 _Entry.Accession_date 2019-09-18 _Entry.Last_release_date 2019-09-18 _Entry.Original_release_date 2019-09-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI 10.12018/BMSE001300 _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse001300 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Maria Nesterova M. . . . bmse001300 2 Paulo Cobra P. F. . . bmse001300 3 John Markley J. L. . . bmse001300 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001300 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001300 spectral_peak_list 5 bmse001300 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 bmse001300 '1H chemical shifts' 44 bmse001300 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-09-18 . original BMRB . bmse001300 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 bmse001300_nom.svg SVG bmse001300_nom.svg . . 'molecule image with all atom labels' bmse001300 2 bmse001300.svg SVG bmse001300.svg . . 'molecule image' bmse001300 3 bmse001300.sdf SDF bmse001300.sdf . . 'molecule structure file' bmse001300 4 bmse001300.png PNG bmse001300.png . . 'molecule image' bmse001300 5 bmse001300.mol MOL bmse001300.mol . . 'molecule structure file' bmse001300 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse001300 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.12018/BMSE001300 _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Dihydroisorescinnamine ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Maria Nesterova M. . . . bmse001300 1 2 Paulo Cobra P. F. . . bmse001300 1 3 John Markley J. L. . . bmse001300 1 stop_ save_ save_citation_pubmed _Citation.Sf_category citations _Citation.Sf_framecode citation_pubmed _Citation.Entry_ID bmse001300 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Full_citation . _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume . _Citation.Journal_issue 'Database issue' _Citation.Journal_ASTM . _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. . . bmse001300 2 2 Tanya Barrett T. . . . bmse001300 2 3 Dennis Benson D. A. . . bmse001300 2 4 Stephen Bryant S. H. . . bmse001300 2 5 Kathi Canese K. . . . bmse001300 2 6 Vyacheslav Chetvenin V. . . . bmse001300 2 7 Deanna Church D. M. . . bmse001300 2 8 Michael DiCuccio M. . . . bmse001300 2 9 Ron Edgar R. . . . bmse001300 2 10 Scott Federhen S. . . . bmse001300 2 11 Lewis Geer L. Y. . . bmse001300 2 12 Yuri Kapustin Y. . . . bmse001300 2 13 Oleg Khovayko O. . . . bmse001300 2 14 David Landsman D. . . . bmse001300 2 15 David Lipman D. J. . . bmse001300 2 16 Thomas Madden T. L. . . bmse001300 2 17 Donna Maglott D. R. . . bmse001300 2 18 James Ostell J. . . . bmse001300 2 19 Vadim Miller V. . . . bmse001300 2 20 Kim Pruitt K. D. . . bmse001300 2 21 Gregory Schuler G. D. . . bmse001300 2 22 Edwin Sequeira E. . . . bmse001300 2 23 Steven Sherry S. T. . . bmse001300 2 24 Karl Sirotkin K. . . . bmse001300 2 25 Alexandre Souvorov A. . . . bmse001300 2 26 Grigory Starchenko G. . . . bmse001300 2 27 Roman Tatusov R. L. . . bmse001300 2 28 Tatiana Tatusova T. A. . . bmse001300 2 29 Lukas Wagner L. . . . bmse001300 2 30 Eugene Yaschenko E. . . . bmse001300 2 stop_ save_ save_citation_alatis _Citation.Sf_category citations _Citation.Sf_framecode citation_alatis _Citation.Entry_ID bmse001300 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/sdata.2017.73 _Citation.PubMed_ID 28534867 _Citation.Full_citation . _Citation.Title ; Unique identifiers for small molecules enable rigorous labeling of their atoms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Data' _Citation.Journal_name_full 'Scientific Data' _Citation.Journal_volume . _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 170073 _Citation.Page_last 563 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hesam Dashti H. . . . bmse001300 3 2 William Westler W. M. . . bmse001300 3 3 John Markley J. L. . . bmse001300 3 4 Hamid Eghbalnia H. R. . . bmse001300 3 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001300 _Citation.ID 4 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Full_citation . _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume . _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-3882 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II . bmse001300 4 2 M. Jofre M. F. . . bmse001300 4 3 James Ellinger J. J. . . bmse001300 4 4 William Westler W. M. . . bmse001300 4 5 John Markley J. L. . . bmse001300 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001300 _Assembly.ID 1 _Assembly.Name Dihydroisorescinnamine _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Dihydroisorescinnamine 1 $entity_1 . . yes native no no . . . bmse001300 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_type_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.PDB_one_letter_code _Atom.PDB_strand_ID _Atom.PDB_ins_code _Atom.PDB_asym_ID _Atom.PDB_seq_ID _Atom.PDB_comp_ID _Atom.PDB_group _Atom.PDB_atom_ID _Atom.PDB_atom_type _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001300 . C1 C . . . . . . . . . bmse001300 1 2 1 1 1 1 BMET001300 . C2 C . . . . . . . . . bmse001300 1 3 1 1 1 1 BMET001300 . C3 C . . . . . . . . . bmse001300 1 4 1 1 1 1 BMET001300 . C4 C . . . . . . . . . bmse001300 1 5 1 1 1 1 BMET001300 . C5 C . . . . . . . . . bmse001300 1 6 1 1 1 1 BMET001300 . C6 C . . . . . . . . . bmse001300 1 7 1 1 1 1 BMET001300 . C7 C . . . . . . . . . bmse001300 1 8 1 1 1 1 BMET001300 . C8 C . . . . . . . . . bmse001300 1 9 1 1 1 1 BMET001300 . C9 C . . . . . . . . . bmse001300 1 10 1 1 1 1 BMET001300 . C10 C . . . . . . . . . bmse001300 1 11 1 1 1 1 BMET001300 . C11 C . . . . . . . . . bmse001300 1 12 1 1 1 1 BMET001300 . C12 C . . . . . . . . . bmse001300 1 13 1 1 1 1 BMET001300 . C13 C . . . . . . . . . bmse001300 1 14 1 1 1 1 BMET001300 . C14 C . . . . . . . . . bmse001300 1 15 1 1 1 1 BMET001300 . C15 C . . . . . . . . . bmse001300 1 16 1 1 1 1 BMET001300 . C16 C . . . . . . . . . bmse001300 1 17 1 1 1 1 BMET001300 . C17 C . . . . . . . . . bmse001300 1 18 1 1 1 1 BMET001300 . C18 C . . . . . . . . . bmse001300 1 19 1 1 1 1 BMET001300 . C19 C . . . . . . . . . bmse001300 1 20 1 1 1 1 BMET001300 . C20 C . . . . . . . . . bmse001300 1 21 1 1 1 1 BMET001300 . C21 C . . . . . . . . . bmse001300 1 22 1 1 1 1 BMET001300 . C22 C . . . . . . . . . bmse001300 1 23 1 1 1 1 BMET001300 . C23 C . . . . . . . . . bmse001300 1 24 1 1 1 1 BMET001300 . C24 C . . . . . . . . . bmse001300 1 25 1 1 1 1 BMET001300 . C25 C . . . . . . . . . bmse001300 1 26 1 1 1 1 BMET001300 . C26 C . . . . . . . . . bmse001300 1 27 1 1 1 1 BMET001300 . C27 C . . . . . . . . . bmse001300 1 28 1 1 1 1 BMET001300 . C28 C . . . . . . . . . bmse001300 1 29 1 1 1 1 BMET001300 . C29 C . . . . . . . . . bmse001300 1 30 1 1 1 1 BMET001300 . C30 C . . . . . . . . . bmse001300 1 31 1 1 1 1 BMET001300 . C31 C . . . . . . . . . bmse001300 1 32 1 1 1 1 BMET001300 . C32 C . . . . . . . . . bmse001300 1 33 1 1 1 1 BMET001300 . C33 C . . . . . . . . . bmse001300 1 34 1 1 1 1 BMET001300 . C34 C . . . . . . . . . bmse001300 1 35 1 1 1 1 BMET001300 . C35 C . . . . . . . . . bmse001300 1 36 1 1 1 1 BMET001300 . N36 N . . . . . . . . . bmse001300 1 37 1 1 1 1 BMET001300 . N37 N . . . . . . . . . bmse001300 1 38 1 1 1 1 BMET001300 . O38 O . . . . . . . . . bmse001300 1 39 1 1 1 1 BMET001300 . O39 O . . . . . . . . . bmse001300 1 40 1 1 1 1 BMET001300 . O40 O . . . . . . . . . bmse001300 1 41 1 1 1 1 BMET001300 . O41 O . . . . . . . . . bmse001300 1 42 1 1 1 1 BMET001300 . O42 O . . . . . . . . . bmse001300 1 43 1 1 1 1 BMET001300 . O43 O . . . . . . . . . bmse001300 1 44 1 1 1 1 BMET001300 . O44 O . . . . . . . . . bmse001300 1 45 1 1 1 1 BMET001300 . O45 O . . . . . . . . . bmse001300 1 46 1 1 1 1 BMET001300 . O46 O . . . . . . . . . bmse001300 1 47 1 1 1 1 BMET001300 . H47 H . . . . . . . . . bmse001300 1 48 1 1 1 1 BMET001300 . H48 H . . . . . . . . . bmse001300 1 49 1 1 1 1 BMET001300 . H49 H . . . . . . . . . bmse001300 1 50 1 1 1 1 BMET001300 . H50 H . . . . . . . . . bmse001300 1 51 1 1 1 1 BMET001300 . H51 H . . . . . . . . . bmse001300 1 52 1 1 1 1 BMET001300 . H52 H . . . . . . . . . bmse001300 1 53 1 1 1 1 BMET001300 . H53 H . . . . . . . . . bmse001300 1 54 1 1 1 1 BMET001300 . H54 H . . . . . . . . . bmse001300 1 55 1 1 1 1 BMET001300 . H55 H . . . . . . . . . bmse001300 1 56 1 1 1 1 BMET001300 . H56 H . . . . . . . . . bmse001300 1 57 1 1 1 1 BMET001300 . H57 H . . . . . . . . . bmse001300 1 58 1 1 1 1 BMET001300 . H58 H . . . . . . . . . bmse001300 1 59 1 1 1 1 BMET001300 . H59 H . . . . . . . . . bmse001300 1 60 1 1 1 1 BMET001300 . H60 H . . . . . . . . . bmse001300 1 61 1 1 1 1 BMET001300 . H61 H . . . . . . . . . bmse001300 1 62 1 1 1 1 BMET001300 . H62 H . . . . . . . . . bmse001300 1 63 1 1 1 1 BMET001300 . H63 H . . . . . . . . . bmse001300 1 64 1 1 1 1 BMET001300 . H64 H . . . . . . . . . bmse001300 1 65 1 1 1 1 BMET001300 . H65 H . . . . . . . . . bmse001300 1 66 1 1 1 1 BMET001300 . H66 H . . . . . . . . . bmse001300 1 67 1 1 1 1 BMET001300 . H67 H . . . . . . . . . bmse001300 1 68 1 1 1 1 BMET001300 . H68 H . . . . . . . . . bmse001300 1 69 1 1 1 1 BMET001300 . H69 H . . . . . . . . . bmse001300 1 70 1 1 1 1 BMET001300 . H70 H . . . . . . . . . bmse001300 1 71 1 1 1 1 BMET001300 . H71 H . . . . . . . . . bmse001300 1 72 1 1 1 1 BMET001300 . H72 H . . . . . . . . . bmse001300 1 73 1 1 1 1 BMET001300 . H73 H . . . . . . . . . bmse001300 1 74 1 1 1 1 BMET001300 . H74 H . . . . . . . . . bmse001300 1 75 1 1 1 1 BMET001300 . H75 H . . . . . . . . . bmse001300 1 76 1 1 1 1 BMET001300 . H76 H . . . . . . . . . bmse001300 1 77 1 1 1 1 BMET001300 . H77 H . . . . . . . . . bmse001300 1 78 1 1 1 1 BMET001300 . H78 H . . . . . . . . . bmse001300 1 79 1 1 1 1 BMET001300 . H79 H . . . . . . . . . bmse001300 1 80 1 1 1 1 BMET001300 . H80 H . . . . . . . . . bmse001300 1 81 1 1 1 1 BMET001300 . H81 H . . . . . . . . . bmse001300 1 82 1 1 1 1 BMET001300 . H82 H . . . . . . . . . bmse001300 1 83 1 1 1 1 BMET001300 . H83 H . . . . . . . . . bmse001300 1 84 1 1 1 1 BMET001300 . H84 H . . . . . . . . . bmse001300 1 85 1 1 1 1 BMET001300 . H85 H . . . . . . . . . bmse001300 1 86 1 1 1 1 BMET001300 . H86 H . . . . . . . . . bmse001300 1 87 1 1 1 1 BMET001300 . H87 H . . . . . . . . . bmse001300 1 88 1 1 1 1 BMET001300 . H88 H . . . . . . . . . bmse001300 1 89 1 1 1 1 BMET001300 . H89 H . . . . . . . . . bmse001300 1 90 1 1 1 1 BMET001300 . H90 H . . . . . . . . . bmse001300 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001300 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dihydroisorescinnamine _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BMET001300 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 636.73186 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001300 $chem_comp_1 bmse001300 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse001300 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . na 'multiple natural sources' yes na na . . na . na na . . . . . . . . . . . . . bmse001300 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse001300 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . bmse001300 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001300 _Chem_comp.ID BMET001300 _Chem_comp.Provenance BMRB _Chem_comp.Name Dihydroisorescinnamine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001300 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2019-09-18 _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all 90 _Chem_comp.Number_atoms_nh 46 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24-,26+,29-,31-,34+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C35H44N2O9 _Chem_comp.Formula_weight 636.73186 _Chem_comp.Formula_mono_iso_wt_nat 636.304680998 _Chem_comp.Formula_mono_iso_wt_13C 671.422100328 _Chem_comp.Formula_mono_iso_wt_15N 638.298750784 _Chem_comp.Formula_mono_iso_wt_13C_15N 673.416170114 _Chem_comp.Image_file_name bmse001300.svg _Chem_comp.Image_file_format SVG _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001300.mol _Chem_comp.Struct_file_format MOL _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor NCI _Chem_comp.Vendor_product_code NSC29854 _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)C1OC SMILES RDKit 2017.09.3 bmse001300 BMET001300 COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)C1OC SMILES_CANONICAL RDKit 2017.09.3 bmse001300 BMET001300 COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)C1OC SMILES_ISOMERIC RDKit 2017.09.3 bmse001300 BMET001300 ; COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)CCC6=CC(=C(C(=C6)OC)OC)OC ; SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001300 BMET001300 ; COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@@H]([C@H]([C@H]1C(=O)OC)OC)OC(=O)CCc1cc(OC)c(c(c1)OC)OC ; SMILES OpenBabel 2.3.2 bmse001300 BMET001300 ; COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@@H]([C@H]([C@H]1C(=O)OC)OC)OC(=O)CCc1cc(OC)c(c(c1)OC)OC ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001300 BMET001300 ; InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24-,26+,29-,31-,34+/m0/s1 ; InChI ALATIS na bmse001300 BMET001300 PYYLUPQQQNZLDO-RXNDXQBHSA-N InChI_KEY OpenBabel 2.3.2 bmse001300 BMET001300 PYYLUPQQQNZLDO-UHFFFAOYSA-N InChI_KEY PUBCHEM_IUPAC na bmse001300 BMET001300 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 29854 'NSC NUMBER' na na bmse001300 BMET001300 ; 6,18-dimethoxy-17-[1-oxo-3-(3,4,5-trimethoxyphenyl)propoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester ; 'CAS NAME' PUBCHEM_IUPAC na bmse001300 BMET001300 ; 6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester ; 'TRADITIONAL NAME' PUBCHEM_IUPAC na bmse001300 BMET001300 ; methyl 6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate ; 'SYSTEMATIC NAME' PUBCHEM_IUPAC na bmse001300 BMET001300 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 1 . bmse001300 BMET001300 C2 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 2 . bmse001300 BMET001300 C3 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 3 . bmse001300 BMET001300 C4 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 4 . bmse001300 BMET001300 C5 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 5 . bmse001300 BMET001300 C6 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 6 . bmse001300 BMET001300 C7 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 7 . bmse001300 BMET001300 C8 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 8 . bmse001300 BMET001300 C9 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 9 . bmse001300 BMET001300 C10 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 10 . bmse001300 BMET001300 C11 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 11 . bmse001300 BMET001300 C12 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 12 . bmse001300 BMET001300 C13 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 13 . bmse001300 BMET001300 C14 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 14 . bmse001300 BMET001300 C15 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 15 . bmse001300 BMET001300 C16 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 16 . bmse001300 BMET001300 C17 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 17 . bmse001300 BMET001300 C18 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 18 . bmse001300 BMET001300 C19 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 19 . bmse001300 BMET001300 C20 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 20 . bmse001300 BMET001300 C21 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 21 . bmse001300 BMET001300 C22 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 22 . bmse001300 BMET001300 C23 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 23 . bmse001300 BMET001300 C24 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 24 . bmse001300 BMET001300 C25 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 25 . bmse001300 BMET001300 C26 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 26 . bmse001300 BMET001300 C27 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 27 . bmse001300 BMET001300 C28 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 28 . bmse001300 BMET001300 C29 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 29 . bmse001300 BMET001300 C30 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 30 . bmse001300 BMET001300 C31 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 31 . bmse001300 BMET001300 C32 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 32 . bmse001300 BMET001300 C33 . . . . C . . N 0 . . . . yes . . . . . . . . . . . . . . 33 . bmse001300 BMET001300 C34 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 34 . bmse001300 BMET001300 C35 . . . . C . . N 0 . . . . no . . . . . . . . . . . . . . 35 . bmse001300 BMET001300 N36 . . . . N . . N 0 . . . . yes . . . . . . . . . . . . . . 36 . bmse001300 BMET001300 N37 . . . . N . . N 0 . . . . no . . . . . . . . . . . . . . 37 . bmse001300 BMET001300 O38 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 38 . bmse001300 BMET001300 O39 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 39 . bmse001300 BMET001300 O40 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 40 . bmse001300 BMET001300 O41 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 41 . bmse001300 BMET001300 O42 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 42 . bmse001300 BMET001300 O43 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 43 . bmse001300 BMET001300 O44 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 44 . bmse001300 BMET001300 O45 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 45 . bmse001300 BMET001300 O46 . . . . O . . N 0 . . . . no . . . . . . . . . . . . . . 46 . bmse001300 BMET001300 H47 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 47 . bmse001300 BMET001300 H48 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 48 . bmse001300 BMET001300 H49 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 49 . bmse001300 BMET001300 H50 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 50 . bmse001300 BMET001300 H51 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 51 . bmse001300 BMET001300 H52 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 52 . bmse001300 BMET001300 H53 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 53 . bmse001300 BMET001300 H54 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 54 . bmse001300 BMET001300 H55 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 55 . bmse001300 BMET001300 H56 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 56 . bmse001300 BMET001300 H57 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 57 . bmse001300 BMET001300 H58 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 58 . bmse001300 BMET001300 H59 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 59 . bmse001300 BMET001300 H60 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 60 . bmse001300 BMET001300 H61 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 61 . bmse001300 BMET001300 H62 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 62 . bmse001300 BMET001300 H63 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 63 . bmse001300 BMET001300 H64 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 64 . bmse001300 BMET001300 H65 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 65 . bmse001300 BMET001300 H66 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 66 . bmse001300 BMET001300 H67 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 67 . bmse001300 BMET001300 H68 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 68 . bmse001300 BMET001300 H69 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 69 . bmse001300 BMET001300 H70 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 70 . bmse001300 BMET001300 H71 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 71 . bmse001300 BMET001300 H72 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 72 . bmse001300 BMET001300 H73 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 73 . bmse001300 BMET001300 H74 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 74 . bmse001300 BMET001300 H75 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 75 . bmse001300 BMET001300 H76 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 76 . bmse001300 BMET001300 H77 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 77 . bmse001300 BMET001300 H78 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 78 . bmse001300 BMET001300 H79 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 79 . bmse001300 BMET001300 H80 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 80 . bmse001300 BMET001300 H81 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 81 . bmse001300 BMET001300 H82 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 82 . bmse001300 BMET001300 H83 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 83 . bmse001300 BMET001300 H84 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 84 . bmse001300 BMET001300 H85 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 85 . bmse001300 BMET001300 H86 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 86 . bmse001300 BMET001300 H87 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 87 . bmse001300 BMET001300 H88 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 88 . bmse001300 BMET001300 H89 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 89 . bmse001300 BMET001300 H90 . . . . H . . N 0 . . . . no . . . . . . . . . . . . . . 90 . bmse001300 BMET001300 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 H47 no N 1 . bmse001300 BMET001300 2 covalent SING C1 H48 no N 2 . bmse001300 BMET001300 3 covalent SING C1 H49 no N 3 . bmse001300 BMET001300 4 covalent SING C2 H50 no N 4 . bmse001300 BMET001300 5 covalent SING C2 H51 no N 5 . bmse001300 BMET001300 6 covalent SING C2 H52 no N 6 . bmse001300 BMET001300 7 covalent SING C3 H53 no N 7 . bmse001300 BMET001300 8 covalent SING C3 H54 no N 8 . bmse001300 BMET001300 9 covalent SING C3 H55 no N 9 . bmse001300 BMET001300 10 covalent SING C4 H56 no N 10 . bmse001300 BMET001300 11 covalent SING C4 H57 no N 11 . bmse001300 BMET001300 12 covalent SING C4 H58 no N 12 . bmse001300 BMET001300 13 covalent SING C5 H59 no N 13 . bmse001300 BMET001300 14 covalent SING C5 H60 no N 14 . bmse001300 BMET001300 15 covalent SING C5 H61 no N 15 . bmse001300 BMET001300 16 covalent SING C6 H62 no N 16 . bmse001300 BMET001300 17 covalent SING C6 H63 no N 17 . bmse001300 BMET001300 18 covalent SING C6 H64 no N 18 . bmse001300 BMET001300 19 covalent SING C7 C19 no N 19 . bmse001300 BMET001300 20 covalent SING C7 H65 no N 20 . bmse001300 BMET001300 21 covalent SING C7 H66 no N 21 . bmse001300 BMET001300 22 covalent AROM C8 C21 yes N 22 . bmse001300 BMET001300 23 covalent SING C8 H67 no N 23 . bmse001300 BMET001300 24 covalent AROM C9 C8 yes N 24 . bmse001300 BMET001300 25 covalent SING C9 H68 no N 25 . bmse001300 BMET001300 26 covalent SING C10 C7 no N 26 . bmse001300 BMET001300 27 covalent SING C10 H69 no N 27 . bmse001300 BMET001300 28 covalent SING C10 H70 no N 28 . bmse001300 BMET001300 29 covalent SING C11 C23 no N 29 . bmse001300 BMET001300 30 covalent SING C11 H71 no N 30 . bmse001300 BMET001300 31 covalent SING C11 H72 no N 31 . bmse001300 BMET001300 32 covalent SING C12 C11 no N 32 . bmse001300 BMET001300 33 covalent SING C12 H73 no N 33 . bmse001300 BMET001300 34 covalent SING C12 H74 no N 34 . bmse001300 BMET001300 35 covalent AROM C13 C27 yes N 35 . bmse001300 BMET001300 36 covalent SING C13 H75 no N 36 . bmse001300 BMET001300 37 covalent AROM C14 C28 yes N 37 . bmse001300 BMET001300 38 covalent SING C14 H76 no N 38 . bmse001300 BMET001300 39 covalent SING C15 C29 no N 39 . bmse001300 BMET001300 40 covalent SING C15 H77 no N 40 . bmse001300 BMET001300 41 covalent SING C15 H78 no N 41 . bmse001300 BMET001300 42 covalent AROM C16 C21 yes N 42 . bmse001300 BMET001300 43 covalent SING C16 H79 no N 43 . bmse001300 BMET001300 44 covalent SING C17 C26 no N 44 . bmse001300 BMET001300 45 covalent SING C17 H80 no N 45 . bmse001300 BMET001300 46 covalent SING C17 H81 no N 46 . bmse001300 BMET001300 47 covalent SING C18 H82 no N 47 . bmse001300 BMET001300 48 covalent SING C18 H83 no N 48 . bmse001300 BMET001300 49 covalent AROM C19 C13 yes N 49 . bmse001300 BMET001300 50 covalent AROM C19 C14 yes N 50 . bmse001300 BMET001300 51 covalent SING C20 C15 no N 51 . bmse001300 BMET001300 52 covalent SING C20 C18 no N 52 . bmse001300 BMET001300 53 covalent SING C20 H84 no N 53 . bmse001300 BMET001300 54 covalent AROM C22 C9 yes N 54 . bmse001300 BMET001300 55 covalent AROM C22 C25 yes N 55 . bmse001300 BMET001300 56 covalent AROM C23 C22 yes N 56 . bmse001300 BMET001300 57 covalent SING C24 C17 no N 57 . bmse001300 BMET001300 58 covalent SING C24 C20 no N 58 . bmse001300 BMET001300 59 covalent SING C24 C31 no N 59 . bmse001300 BMET001300 60 covalent SING C24 H85 no N 60 . bmse001300 BMET001300 61 covalent AROM C25 C16 yes N 61 . bmse001300 BMET001300 62 covalent SING C26 C32 no N 62 . bmse001300 BMET001300 63 covalent SING C26 H86 no N 63 . bmse001300 BMET001300 64 covalent AROM C27 C33 yes N 64 . bmse001300 BMET001300 65 covalent AROM C28 C33 yes N 65 . bmse001300 BMET001300 66 covalent SING C29 H87 no N 66 . bmse001300 BMET001300 67 covalent SING C30 C10 no N 67 . bmse001300 BMET001300 68 covalent SING C31 C34 no N 68 . bmse001300 BMET001300 69 covalent SING C31 C35 no N 69 . bmse001300 BMET001300 70 covalent SING C31 H88 no N 70 . bmse001300 BMET001300 71 covalent AROM C32 C23 yes N 71 . bmse001300 BMET001300 72 covalent SING C34 C29 no N 72 . bmse001300 BMET001300 73 covalent SING C34 H89 no N 73 . bmse001300 BMET001300 74 covalent AROM N36 C25 yes N 74 . bmse001300 BMET001300 75 covalent AROM N36 C32 yes N 75 . bmse001300 BMET001300 76 covalent SING N36 H90 no N 76 . bmse001300 BMET001300 77 covalent SING N37 C12 no N 77 . bmse001300 BMET001300 78 covalent SING N37 C18 no N 78 . bmse001300 BMET001300 79 covalent SING N37 C26 no N 79 . bmse001300 BMET001300 80 carbonyl DOUB O38 C30 no N 80 . bmse001300 BMET001300 81 carbonyl DOUB O39 C35 no N 81 . bmse001300 BMET001300 82 covalent SING O40 C1 no N 82 . bmse001300 BMET001300 83 covalent SING O40 C21 no N 83 . bmse001300 BMET001300 84 covalent SING O41 C2 no N 84 . bmse001300 BMET001300 85 covalent SING O41 C27 no N 85 . bmse001300 BMET001300 86 covalent SING O42 C3 no N 86 . bmse001300 BMET001300 87 covalent SING O42 C28 no N 87 . bmse001300 BMET001300 88 covalent SING O43 C4 no N 88 . bmse001300 BMET001300 89 covalent SING O43 C33 no N 89 . bmse001300 BMET001300 90 covalent SING O44 C5 no N 90 . bmse001300 BMET001300 91 covalent SING O44 C34 no N 91 . bmse001300 BMET001300 92 covalent SING O45 C6 no N 92 . bmse001300 BMET001300 93 ester SING O45 C35 no N 93 . bmse001300 BMET001300 94 covalent SING O46 C29 no N 94 . bmse001300 BMET001300 95 ester SING O46 C30 no N 95 . bmse001300 BMET001300 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 232430 cid . . . 'same molecule' . bmse001300 BMET001300 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001300 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Dihydroisorescinnamine 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 5 . . mg . NCI Dihydroisorescinnamine NSC29854 bmse001300 1 2 DMSO . 1 $assembly_1 1 $entity_1 . solvent 100.0 . . % . . . . bmse001300 1 3 TMS . 1 $assembly_1 1 $entity_1 . reference 0.05 . . % . . . . bmse001300 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse001300 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001300 1 temperature 298 0.1 K bmse001300 1 stop_ save_ ############################ # Computer software used # ############################ save_software_alatis _Software.Sf_category software _Software.Sf_framecode software_alatis _Software.Entry_ID bmse001300 _Software.ID 1 _Software.Type . _Software.Name ALATIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . http://alatis.nmrfam.wisc.edu/ bmse001300 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'atom nomenclature correction' bmse001300 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $citation_alatis bmse001300 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001300 _Software.ID 2 _Software.Type . _Software.Name NMRBot _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001300 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001300 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $citation_nmrbot bmse001300 2 stop_ save_ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001300 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse001300 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection bmse001300 3 . 'data analysis' bmse001300 3 . 'peak picking' bmse001300 3 . processing bmse001300 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_kerry _NMR_spectrometer.Entry_ID bmse001300 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001300 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_kerry . . . . . . . . . . . . . . . . bmse001300 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01 '1D 1H' bmse001300 1 1 1D_1H.png image/png 'Spectral image' nmr/set01/spectra/1D_1H . bmse001300 1 1 1D_1H.xml text/xml 'Peak list' nmr/set01/transitions/1D_1H 'TopSpin XML' bmse001300 1 2 2 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H TOCSY' bmse001300 1 2 2D_1H-1H_TOCSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_TOCSY . bmse001300 1 3 1D_13C.png image/png 'Spectral image' nmr/set01/spectra/1D_13C . bmse001300 1 3 1D_13C.xml text/xml 'Peak list' nmr/set01/transitions/1D_13C 'TopSpin XML' bmse001300 1 3 3 text/directory 'NMR experiment directory' nmr/set01 '1D 13C' bmse001300 1 4 1D_DEPT90.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT90 . bmse001300 1 4 1D_DEPT90.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT90 'TopSpin XML' bmse001300 1 4 4 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT90' bmse001300 1 5 1D_DEPT135.png image/png 'Spectral image' nmr/set01/spectra/1D_DEPT135 . bmse001300 1 5 1D_DEPT135.xml text/xml 'Peak list' nmr/set01/transitions/1D_DEPT135 'TopSpin XML' bmse001300 1 5 5 text/directory 'NMR experiment directory' nmr/set01 '1D DEPT135' bmse001300 1 6 2D_1H-13C_HSQC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC . bmse001300 1 6 2D_1H-13C_HSQC.xml text/xml 'Peak list' nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin XML' bmse001300 1 6 6 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC' bmse001300 1 7 7 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC SW small' bmse001300 1 8 2D_1H-13C_HMBC.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HMBC . bmse001300 1 8 8 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HMBC' bmse001300 1 9 2D_1H-1H_COSY.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-1H_COSY . bmse001300 1 9 9 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-1H COSY' bmse001300 1 10 10 text/directory 'NMR experiment directory' nmr/set01 '2D 1H-13C HSQC-TOCSY-ADIA' bmse001300 1 10 2D_1H-13C_HSQC-TOCSY-ADIA.png image/png 'Spectral image' nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA . bmse001300 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001300 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001300 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . bmse001300 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001300 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref_set01 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse001300 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001300 1 3 '1D 13C' 1 $sample_1 . bmse001300 1 4 '1D DEPT90' 1 $sample_1 . bmse001300 1 5 '1D DEPT135' 1 $sample_1 . bmse001300 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001300 1 7 '2D 1H-13C HSQC SW small' 1 $sample_1 . bmse001300 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001300 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001300 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001300 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_topspin . . bmse001300 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 BMET001300 C1 C 13 55.1036 . . 1 . . . . . . . . . bmse001300 1 2 2 1 1 1 1 BMET001300 C2 C 13 55.7009 . . 1 . . . . . . . . . bmse001300 1 3 3 1 1 1 1 BMET001300 C3 C 13 55.7009 . . 1 . . . . . . . . . bmse001300 1 4 4 1 1 1 1 BMET001300 C4 C 13 59.9078 . . 1 . . . . . . . . . bmse001300 1 5 5 1 1 1 1 BMET001300 C5 C 13 60.0884 . . 1 . . . . . . . . . bmse001300 1 6 6 1 1 1 1 BMET001300 C6 C 13 51.731 . . 1 . . . . . . . . . bmse001300 1 7 7 1 1 1 1 BMET001300 C7 C 13 30.7283 . . 1 . . . . . . . . . bmse001300 1 8 8 1 1 1 1 BMET001300 C8 C 13 107.8968 . . 1 . . . . . . . . . bmse001300 1 9 9 1 1 1 1 BMET001300 C9 C 13 118.0288 . . 1 . . . . . . . . . bmse001300 1 10 10 1 1 1 1 BMET001300 C10 C 13 35.6691 . . 1 . . . . . . . . . bmse001300 1 11 11 1 1 1 1 BMET001300 C11 C 13 21.6322 . . 1 . . . . . . . . . bmse001300 1 12 12 1 1 1 1 BMET001300 C12 C 13 52.5922 . . 1 . . . . . . . . . bmse001300 1 13 13 1 1 1 1 BMET001300 C13 C 13 105.4334 . . 1 . . . . . . . . . bmse001300 1 14 14 1 1 1 1 BMET001300 C14 C 13 105.4334 . . 1 . . . . . . . . . bmse001300 1 15 15 1 1 1 1 BMET001300 C15 C 13 30.3002 . . 1 . . . . . . . . . bmse001300 1 16 16 1 1 1 1 BMET001300 C16 C 13 94.5966 . . 1 . . . . . . . . . bmse001300 1 17 17 1 1 1 1 BMET001300 C17 C 13 27.2181 . . 1 . . . . . . . . . bmse001300 1 18 18 1 1 1 1 BMET001300 C18 C 13 59.2407 . . 1 . . . . . . . . . bmse001300 1 19 19 1 1 1 1 BMET001300 C19 C 13 136.2098 . . 1 . . . . . . . . . bmse001300 1 20 20 1 1 1 1 BMET001300 C20 C 13 37.1065 . . 1 . . . . . . . . . bmse001300 1 21 21 1 1 1 1 BMET001300 C21 C 13 155.0257 . . 1 . . . . . . . . . bmse001300 1 22 22 1 1 1 1 BMET001300 C22 C 13 121.0567 . . 1 . . . . . . . . . bmse001300 1 23 23 1 1 1 1 BMET001300 C23 C 13 106.2085 . . 1 . . . . . . . . . bmse001300 1 24 24 1 1 1 1 BMET001300 C24 C 13 33.6326 . . 1 . . . . . . . . . bmse001300 1 25 25 1 1 1 1 BMET001300 C25 C 13 136.7166 . . 1 . . . . . . . . . bmse001300 1 26 26 1 1 1 1 BMET001300 C26 C 13 59.8676 . . 1 . . . . . . . . . bmse001300 1 27 27 1 1 1 1 BMET001300 C27 C 13 152.6815 . . 1 . . . . . . . . . bmse001300 1 28 28 1 1 1 1 BMET001300 C28 C 13 152.6815 . . 1 . . . . . . . . . bmse001300 1 29 29 1 1 1 1 BMET001300 C29 C 13 76.7191 . . 1 . . . . . . . . . bmse001300 1 30 30 1 1 1 1 BMET001300 C30 C 13 171.7189 . . 1 . . . . . . . . . bmse001300 1 31 31 1 1 1 1 BMET001300 C31 C 13 51.0793 . . 1 . . . . . . . . . bmse001300 1 32 32 1 1 1 1 BMET001300 C32 C 13 133.8229 . . 1 . . . . . . . . . bmse001300 1 33 33 1 1 1 1 BMET001300 C33 C 13 135.6724 . . 1 . . . . . . . . . bmse001300 1 34 34 1 1 1 1 BMET001300 C34 C 13 77.3776 . . 1 . . . . . . . . . bmse001300 1 35 35 1 1 1 1 BMET001300 C35 C 13 171.8636 . . 1 . . . . . . . . . bmse001300 1 36 47 1 1 1 1 BMET001300 H47 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1 37 48 1 1 1 1 BMET001300 H48 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1 38 49 1 1 1 1 BMET001300 H49 H 1 3.7391 . . 1 . . . . . . . . . bmse001300 1 39 50 1 1 1 1 BMET001300 H50 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 40 51 1 1 1 1 BMET001300 H51 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 41 52 1 1 1 1 BMET001300 H52 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 42 53 1 1 1 1 BMET001300 H53 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 43 54 1 1 1 1 BMET001300 H54 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 44 55 1 1 1 1 BMET001300 H55 H 1 3.7036 . . 1 . . . . . . . . . bmse001300 1 45 56 1 1 1 1 BMET001300 H56 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1 46 57 1 1 1 1 BMET001300 H57 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1 47 58 1 1 1 1 BMET001300 H58 H 1 3.5772 . . 1 . . . . . . . . . bmse001300 1 48 59 1 1 1 1 BMET001300 H59 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1 49 60 1 1 1 1 BMET001300 H60 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1 50 61 1 1 1 1 BMET001300 H61 H 1 3.3127 . . 1 . . . . . . . . . bmse001300 1 51 62 1 1 1 1 BMET001300 H62 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1 52 63 1 1 1 1 BMET001300 H63 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1 53 64 1 1 1 1 BMET001300 H64 H 1 3.7628 . . 1 . . . . . . . . . bmse001300 1 54 65 1 1 1 1 BMET001300 H65 H 1 2.7916 . . 1 . . . . . . . . . bmse001300 1 55 66 1 1 1 1 BMET001300 H66 H 1 2.7916 . . 1 . . . . . . . . . bmse001300 1 56 67 1 1 1 1 BMET001300 H67 H 1 6.6156 . . 1 . . . . . . . . . bmse001300 1 57 68 1 1 1 1 BMET001300 H68 H 1 7.2246 . . 1 . . . . . . . . . bmse001300 1 58 69 1 1 1 1 BMET001300 H69 H 1 2.6241 . . 1 . . . . . . . . . bmse001300 1 59 70 1 1 1 1 BMET001300 H70 H 1 2.6241 . . 1 . . . . . . . . . bmse001300 1 60 71 1 1 1 1 BMET001300 H71 H 1 2.5421 . . 2 . . . . . . . . . bmse001300 1 61 72 1 1 1 1 BMET001300 H72 H 1 2.6989 . . 2 . . . . . . . . . bmse001300 1 62 73 1 1 1 1 BMET001300 H73 H 1 2.3809 . . 2 . . . . . . . . . bmse001300 1 63 74 1 1 1 1 BMET001300 H74 H 1 2.8428 . . 2 . . . . . . . . . bmse001300 1 64 75 1 1 1 1 BMET001300 H75 H 1 6.5181 . . 1 . . . . . . . . . bmse001300 1 65 76 1 1 1 1 BMET001300 H76 H 1 6.5181 . . 1 . . . . . . . . . bmse001300 1 66 77 1 1 1 1 BMET001300 H77 H 1 1.6757 . . 2 . . . . . . . . . bmse001300 1 67 78 1 1 1 1 BMET001300 H78 H 1 1.9502 . . 2 . . . . . . . . . bmse001300 1 68 79 1 1 1 1 BMET001300 H79 H 1 6.8127 . . 1 . . . . . . . . . bmse001300 1 69 80 1 1 1 1 BMET001300 H80 H 1 1.4119 . . 2 . . . . . . . . . bmse001300 1 70 81 1 1 1 1 BMET001300 H81 H 1 1.854 . . 2 . . . . . . . . . bmse001300 1 71 82 1 1 1 1 BMET001300 H82 H 1 2.5151 . . 2 . . . . . . . . . bmse001300 1 72 83 1 1 1 1 BMET001300 H83 H 1 2.7204 . . 2 . . . . . . . . . bmse001300 1 73 84 1 1 1 1 BMET001300 H84 H 1 2.2069 . . 1 . . . . . . . . . bmse001300 1 74 85 1 1 1 1 BMET001300 H85 H 1 2.0144 . . 1 . . . . . . . . . bmse001300 1 75 86 1 1 1 1 BMET001300 H86 H 1 3.0442 . . 1 . . . . . . . . . bmse001300 1 76 87 1 1 1 1 BMET001300 H87 H 1 4.7385 . . 1 . . . . . . . . . bmse001300 1 77 88 1 1 1 1 BMET001300 H88 H 1 2.7599 . . 1 . . . . . . . . . bmse001300 1 78 89 1 1 1 1 BMET001300 H89 H 1 3.5238 . . 1 . . . . . . . . . bmse001300 1 79 90 1 1 1 1 BMET001300 H90 H 1 10.5883 . . 1 . . . . . . . . . bmse001300 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 60 bmse001300 1 1 61 bmse001300 1 2 62 bmse001300 1 2 63 bmse001300 1 3 66 bmse001300 1 3 67 bmse001300 1 4 69 bmse001300 1 4 70 bmse001300 1 5 71 bmse001300 1 5 72 bmse001300 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001300 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001300 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001300 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001300 1 2 . . . bmse001300 1 3 . . . bmse001300 1 4 . . . bmse001300 1 5 . . . bmse001300 1 6 . . . bmse001300 1 7 . . . bmse001300 1 8 . . . bmse001300 1 9 . . . bmse001300 1 10 . . . bmse001300 1 11 . . . bmse001300 1 12 . . . bmse001300 1 13 . . . bmse001300 1 14 . . . bmse001300 1 15 . . . bmse001300 1 16 . . . bmse001300 1 17 . . . bmse001300 1 18 . . . bmse001300 1 19 . . . bmse001300 1 20 . . . bmse001300 1 21 . . . bmse001300 1 22 . . . bmse001300 1 23 . . . bmse001300 1 24 . . . bmse001300 1 25 . . . bmse001300 1 26 . . . bmse001300 1 27 . . . bmse001300 1 28 . . . bmse001300 1 29 . . . bmse001300 1 30 . . . bmse001300 1 31 . . . bmse001300 1 32 . . . bmse001300 1 33 . . . bmse001300 1 34 . . . bmse001300 1 35 . . . bmse001300 1 36 . . . bmse001300 1 37 . . . bmse001300 1 38 . . . bmse001300 1 39 . . . bmse001300 1 40 . . . bmse001300 1 41 . . . bmse001300 1 42 . . . bmse001300 1 43 . . . bmse001300 1 44 . . . bmse001300 1 45 . . . bmse001300 1 46 . . . bmse001300 1 47 . . . bmse001300 1 48 . . . bmse001300 1 49 . . . bmse001300 1 50 . . . bmse001300 1 51 . . . bmse001300 1 52 . . . bmse001300 1 53 . . . bmse001300 1 54 . . . bmse001300 1 55 . . . bmse001300 1 56 . . . bmse001300 1 57 . . . bmse001300 1 58 . . . bmse001300 1 59 . . . bmse001300 1 60 . . . bmse001300 1 61 . . . bmse001300 1 62 . . . bmse001300 1 63 . . . bmse001300 1 64 . . . bmse001300 1 65 . . . bmse001300 1 66 . . . bmse001300 1 67 . . . bmse001300 1 68 . . . bmse001300 1 69 . . . bmse001300 1 70 . . . bmse001300 1 71 . . . bmse001300 1 72 . . . bmse001300 1 73 . . . bmse001300 1 74 . . . bmse001300 1 75 . . . bmse001300 1 76 . . . bmse001300 1 77 . . . bmse001300 1 78 . . . bmse001300 1 79 . . . bmse001300 1 80 . . . bmse001300 1 81 . . . bmse001300 1 82 . . . bmse001300 1 83 . . . bmse001300 1 84 . . . bmse001300 1 85 . . . bmse001300 1 86 . . . bmse001300 1 87 . . . bmse001300 1 88 . . . bmse001300 1 89 . . . bmse001300 1 90 . . . bmse001300 1 91 . . . bmse001300 1 92 . . . bmse001300 1 93 . . . bmse001300 1 94 . . . bmse001300 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.35 . 'relative height' bmse001300 1 2 . 0.27 . 'relative height' bmse001300 1 3 . 0.30 . 'relative height' bmse001300 1 4 . 0.33 . 'relative height' bmse001300 1 5 . 0.34 . 'relative height' bmse001300 1 6 . 0.24 . 'relative height' bmse001300 1 7 . 0.22 . 'relative height' bmse001300 1 8 . 0.24 . 'relative height' bmse001300 1 9 . 0.23 . 'relative height' bmse001300 1 10 . 1.37 . 'relative height' bmse001300 1 11 . 0.01 . 'relative height' bmse001300 1 12 . 0.01 . 'relative height' bmse001300 1 13 . 0.03 . 'relative height' bmse001300 1 14 . 2.01 . 'relative height' bmse001300 1 15 . 2.75 . 'relative height' bmse001300 1 16 . 5.13 . 'relative height' bmse001300 1 17 . 0.12 . 'relative height' bmse001300 1 18 . 0.05 . 'relative height' bmse001300 1 19 . 0.05 . 'relative height' bmse001300 1 20 . 3.01 . 'relative height' bmse001300 1 21 . 0.09 . 'relative height' bmse001300 1 22 . 0.07 . 'relative height' bmse001300 1 23 . 0.14 . 'relative height' bmse001300 1 24 . 0.16 . 'relative height' bmse001300 1 25 . 0.17 . 'relative height' bmse001300 1 26 . 0.14 . 'relative height' bmse001300 1 27 . 0.03 . 'relative height' bmse001300 1 28 . 0.04 . 'relative height' bmse001300 1 29 . 0.22 . 'relative height' bmse001300 1 30 . 2.13 . 'relative height' bmse001300 1 31 . 0.06 . 'relative height' bmse001300 1 32 . 0.05 . 'relative height' bmse001300 1 33 . 0.09 . 'relative height' bmse001300 1 34 . 0.10 . 'relative height' bmse001300 1 35 . 0.07 . 'relative height' bmse001300 1 36 . 0.08 . 'relative height' bmse001300 1 37 . 0.09 . 'relative height' bmse001300 1 38 . 0.11 . 'relative height' bmse001300 1 39 . 0.10 . 'relative height' bmse001300 1 40 . 0.20 . 'relative height' bmse001300 1 41 . 0.19 . 'relative height' bmse001300 1 42 . 0.15 . 'relative height' bmse001300 1 43 . 0.16 . 'relative height' bmse001300 1 44 . 0.18 . 'relative height' bmse001300 1 45 . 0.17 . 'relative height' bmse001300 1 46 . 0.15 . 'relative height' bmse001300 1 47 . 0.16 . 'relative height' bmse001300 1 48 . 0.15 . 'relative height' bmse001300 1 49 . 0.18 . 'relative height' bmse001300 1 50 . 0.08 . 'relative height' bmse001300 1 51 . 0.07 . 'relative height' bmse001300 1 52 . 0.16 . 'relative height' bmse001300 1 53 . 0.16 . 'relative height' bmse001300 1 54 . 0.20 . 'relative height' bmse001300 1 55 . 0.25 . 'relative height' bmse001300 1 56 . 0.13 . 'relative height' bmse001300 1 57 . 0.13 . 'relative height' bmse001300 1 58 . 0.05 . 'relative height' bmse001300 1 59 . 0.03 . 'relative height' bmse001300 1 60 . 0.11 . 'relative height' bmse001300 1 61 . 0.18 . 'relative height' bmse001300 1 62 . 0.19 . 'relative height' bmse001300 1 63 . 0.19 . 'relative height' bmse001300 1 64 . 0.33 . 'relative height' bmse001300 1 65 . 0.45 . 'relative height' bmse001300 1 66 . 0.36 . 'relative height' bmse001300 1 67 . 0.22 . 'relative height' bmse001300 1 68 . 0.05 . 'relative height' bmse001300 1 69 . 0.06 . 'relative height' bmse001300 1 70 . 0.10 . 'relative height' bmse001300 1 71 . 0.09 . 'relative height' bmse001300 1 72 . 0.06 . 'relative height' bmse001300 1 73 . 0.05 . 'relative height' bmse001300 1 74 . 0.06 . 'relative height' bmse001300 1 75 . 0.06 . 'relative height' bmse001300 1 76 . 0.06 . 'relative height' bmse001300 1 77 . 0.07 . 'relative height' bmse001300 1 78 . 0.07 . 'relative height' bmse001300 1 79 . 0.05 . 'relative height' bmse001300 1 80 . 0.09 . 'relative height' bmse001300 1 81 . 0.07 . 'relative height' bmse001300 1 82 . 0.11 . 'relative height' bmse001300 1 83 . 0.10 . 'relative height' bmse001300 1 84 . 0.04 . 'relative height' bmse001300 1 85 . 0.07 . 'relative height' bmse001300 1 86 . 0.08 . 'relative height' bmse001300 1 87 . 0.07 . 'relative height' bmse001300 1 88 . 0.06 . 'relative height' bmse001300 1 89 . 0.06 . 'relative height' bmse001300 1 90 . 0.06 . 'relative height' bmse001300 1 91 . 0.04 . 'relative height' bmse001300 1 92 . 0.09 . 'relative height' bmse001300 1 93 . 0.09 . 'relative height' bmse001300 1 94 . 0.04 . 'relative height' bmse001300 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 10.5840 . . . . . . . . . . . bmse001300 1 2 . 1 7.2333 . . . . . . . . . . . bmse001300 1 3 . 1 7.2162 . . . . . . . . . . . bmse001300 1 4 . 1 6.8101 . . . . . . . . . . . bmse001300 1 5 . 1 6.8056 . . . . . . . . . . . bmse001300 1 6 . 1 6.6200 . . . . . . . . . . . bmse001300 1 7 . 1 6.6154 . . . . . . . . . . . bmse001300 1 8 . 1 6.6029 . . . . . . . . . . . bmse001300 1 9 . 1 6.5983 . . . . . . . . . . . bmse001300 1 10 . 1 6.5125 . . . . . . . . . . . bmse001300 1 11 . 1 3.9019 . . . . . . . . . . . bmse001300 1 12 . 1 3.8858 . . . . . . . . . . . bmse001300 1 13 . 1 3.8453 . . . . . . . . . . . bmse001300 1 14 . 1 3.7572 . . . . . . . . . . . bmse001300 1 15 . 1 3.7448 . . . . . . . . . . . bmse001300 1 16 . 1 3.7034 . . . . . . . . . . . bmse001300 1 17 . 1 3.6885 . . . . . . . . . . . bmse001300 1 18 . 1 3.6079 . . . . . . . . . . . bmse001300 1 19 . 1 3.5990 . . . . . . . . . . . bmse001300 1 20 . 1 3.5753 . . . . . . . . . . . bmse001300 1 21 . 1 3.5683 . . . . . . . . . . . bmse001300 1 22 . 1 3.5565 . . . . . . . . . . . bmse001300 1 23 . 1 3.5392 . . . . . . . . . . . bmse001300 1 24 . 1 3.5203 . . . . . . . . . . . bmse001300 1 25 . 1 3.5172 . . . . . . . . . . . bmse001300 1 26 . 1 3.4983 . . . . . . . . . . . bmse001300 1 27 . 1 3.4465 . . . . . . . . . . . bmse001300 1 28 . 1 3.4290 . . . . . . . . . . . bmse001300 1 29 . 1 3.3338 . . . . . . . . . . . bmse001300 1 30 . 1 3.3073 . . . . . . . . . . . bmse001300 1 31 . 1 3.2387 . . . . . . . . . . . bmse001300 1 32 . 1 3.2219 . . . . . . . . . . . bmse001300 1 33 . 1 3.0527 . . . . . . . . . . . bmse001300 1 34 . 1 3.0302 . . . . . . . . . . . bmse001300 1 35 . 1 2.8573 . . . . . . . . . . . bmse001300 1 36 . 1 2.8458 . . . . . . . . . . . bmse001300 1 37 . 1 2.8354 . . . . . . . . . . . bmse001300 1 38 . 1 2.8237 . . . . . . . . . . . bmse001300 1 39 . 1 2.8112 . . . . . . . . . . . bmse001300 1 40 . 1 2.7956 . . . . . . . . . . . bmse001300 1 41 . 1 2.7867 . . . . . . . . . . . bmse001300 1 42 . 1 2.7802 . . . . . . . . . . . bmse001300 1 43 . 1 2.7724 . . . . . . . . . . . bmse001300 1 44 . 1 2.7690 . . . . . . . . . . . bmse001300 1 45 . 1 2.7589 . . . . . . . . . . . bmse001300 1 46 . 1 2.7464 . . . . . . . . . . . bmse001300 1 47 . 1 2.7366 . . . . . . . . . . . bmse001300 1 48 . 1 2.7265 . . . . . . . . . . . bmse001300 1 49 . 1 2.7059 . . . . . . . . . . . bmse001300 1 50 . 1 2.6725 . . . . . . . . . . . bmse001300 1 51 . 1 2.6596 . . . . . . . . . . . bmse001300 1 52 . 1 2.6409 . . . . . . . . . . . bmse001300 1 53 . 1 2.6358 . . . . . . . . . . . bmse001300 1 54 . 1 2.6260 . . . . . . . . . . . bmse001300 1 55 . 1 2.6199 . . . . . . . . . . . bmse001300 1 56 . 1 2.6123 . . . . . . . . . . . bmse001300 1 57 . 1 2.6044 . . . . . . . . . . . bmse001300 1 58 . 1 2.5884 . . . . . . . . . . . bmse001300 1 59 . 1 2.5726 . . . . . . . . . . . bmse001300 1 60 . 1 2.5472 . . . . . . . . . . . bmse001300 1 61 . 1 2.5240 . . . . . . . . . . . bmse001300 1 62 . 1 2.5182 . . . . . . . . . . . bmse001300 1 63 . 1 2.5109 . . . . . . . . . . . bmse001300 1 64 . 1 2.5072 . . . . . . . . . . . bmse001300 1 65 . 1 2.5035 . . . . . . . . . . . bmse001300 1 66 . 1 2.4999 . . . . . . . . . . . bmse001300 1 67 . 1 2.4962 . . . . . . . . . . . bmse001300 1 68 . 1 2.4046 . . . . . . . . . . . bmse001300 1 69 . 1 2.3967 . . . . . . . . . . . bmse001300 1 70 . 1 2.3821 . . . . . . . . . . . bmse001300 1 71 . 1 2.3739 . . . . . . . . . . . bmse001300 1 72 . 1 2.3595 . . . . . . . . . . . bmse001300 1 73 . 1 2.3516 . . . . . . . . . . . bmse001300 1 74 . 1 2.2148 . . . . . . . . . . . bmse001300 1 75 . 1 2.2062 . . . . . . . . . . . bmse001300 1 76 . 1 2.1976 . . . . . . . . . . . bmse001300 1 77 . 1 2.1891 . . . . . . . . . . . bmse001300 1 78 . 1 2.1804 . . . . . . . . . . . bmse001300 1 79 . 1 2.0364 . . . . . . . . . . . bmse001300 1 80 . 1 2.0103 . . . . . . . . . . . bmse001300 1 81 . 1 1.9791 . . . . . . . . . . . bmse001300 1 82 . 1 1.9548 . . . . . . . . . . . bmse001300 1 83 . 1 1.9302 . . . . . . . . . . . bmse001300 1 84 . 1 1.9049 . . . . . . . . . . . bmse001300 1 85 . 1 1.8660 . . . . . . . . . . . bmse001300 1 86 . 1 1.8399 . . . . . . . . . . . bmse001300 1 87 . 1 1.6814 . . . . . . . . . . . bmse001300 1 88 . 1 1.6727 . . . . . . . . . . . bmse001300 1 89 . 1 1.6639 . . . . . . . . . . . bmse001300 1 90 . 1 1.6559 . . . . . . . . . . . bmse001300 1 91 . 1 1.4455 . . . . . . . . . . . bmse001300 1 92 . 1 1.4197 . . . . . . . . . . . bmse001300 1 93 . 1 1.3961 . . . . . . . . . . . bmse001300 1 94 . 1 1.3705 . . . . . . . . . . . bmse001300 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001300 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001300 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001300 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001300 2 2 . . . bmse001300 2 3 . . . bmse001300 2 4 . . . bmse001300 2 5 . . . bmse001300 2 6 . . . bmse001300 2 7 . . . bmse001300 2 8 . . . bmse001300 2 9 . . . bmse001300 2 10 . . . bmse001300 2 11 . . . bmse001300 2 12 . . . bmse001300 2 13 . . . bmse001300 2 14 . . . bmse001300 2 15 . . . bmse001300 2 16 . . . bmse001300 2 17 . . . bmse001300 2 18 . . . bmse001300 2 19 . . . bmse001300 2 20 . . . bmse001300 2 21 . . . bmse001300 2 22 . . . bmse001300 2 23 . . . bmse001300 2 24 . . . bmse001300 2 25 . . . bmse001300 2 26 . . . bmse001300 2 27 . . . bmse001300 2 28 . . . bmse001300 2 29 . . . bmse001300 2 30 . . . bmse001300 2 31 . . . bmse001300 2 32 . . . bmse001300 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.13 . 'relative height' bmse001300 2 2 . 0.13 . 'relative height' bmse001300 2 3 . 0.13 . 'relative height' bmse001300 2 4 . 0.31 . 'relative height' bmse001300 2 5 . 0.12 . 'relative height' bmse001300 2 6 . 0.12 . 'relative height' bmse001300 2 7 . 0.11 . 'relative height' bmse001300 2 8 . 0.11 . 'relative height' bmse001300 2 9 . 0.11 . 'relative height' bmse001300 2 10 . 0.10 . 'relative height' bmse001300 2 11 . 0.11 . 'relative height' bmse001300 2 12 . 0.12 . 'relative height' bmse001300 2 13 . 0.36 . 'relative height' bmse001300 2 14 . 0.11 . 'relative height' bmse001300 2 15 . 0.12 . 'relative height' bmse001300 2 16 . 0.12 . 'relative height' bmse001300 2 17 . 0.17 . 'relative height' bmse001300 2 18 . 0.26 . 'relative height' bmse001300 2 19 . 0.13 . 'relative height' bmse001300 2 20 . 0.08 . 'relative height' bmse001300 2 21 . 0.56 . 'relative height' bmse001300 2 22 . 0.25 . 'relative height' bmse001300 2 23 . 0.08 . 'relative height' bmse001300 2 24 . 0.16 . 'relative height' bmse001300 2 25 . 0.12 . 'relative height' bmse001300 2 26 . 0.11 . 'relative height' bmse001300 2 27 . 0.14 . 'relative height' bmse001300 2 28 . 0.12 . 'relative height' bmse001300 2 29 . 0.14 . 'relative height' bmse001300 2 30 . 0.09 . 'relative height' bmse001300 2 31 . 0.08 . 'relative height' bmse001300 2 32 . 0.09 . 'relative height' bmse001300 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 171.8636 . . . . . . . . . . . bmse001300 2 2 . 1 171.7189 . . . . . . . . . . . bmse001300 2 3 . 1 155.0257 . . . . . . . . . . . bmse001300 2 4 . 1 152.6815 . . . . . . . . . . . bmse001300 2 5 . 1 136.7166 . . . . . . . . . . . bmse001300 2 6 . 1 136.2098 . . . . . . . . . . . bmse001300 2 7 . 1 135.6724 . . . . . . . . . . . bmse001300 2 8 . 1 133.8229 . . . . . . . . . . . bmse001300 2 9 . 1 121.0567 . . . . . . . . . . . bmse001300 2 10 . 1 118.0288 . . . . . . . . . . . bmse001300 2 11 . 1 107.8968 . . . . . . . . . . . bmse001300 2 12 . 1 106.2085 . . . . . . . . . . . bmse001300 2 13 . 1 105.4334 . . . . . . . . . . . bmse001300 2 14 . 1 94.5966 . . . . . . . . . . . bmse001300 2 15 . 1 77.3776 . . . . . . . . . . . bmse001300 2 16 . 1 76.7191 . . . . . . . . . . . bmse001300 2 17 . 1 60.0884 . . . . . . . . . . . bmse001300 2 18 . 1 59.9078 . . . . . . . . . . . bmse001300 2 19 . 1 59.8676 . . . . . . . . . . . bmse001300 2 20 . 1 59.2407 . . . . . . . . . . . bmse001300 2 21 . 1 55.7009 . . . . . . . . . . . bmse001300 2 22 . 1 55.1036 . . . . . . . . . . . bmse001300 2 23 . 1 52.5922 . . . . . . . . . . . bmse001300 2 24 . 1 51.7310 . . . . . . . . . . . bmse001300 2 25 . 1 51.0793 . . . . . . . . . . . bmse001300 2 26 . 1 37.1065 . . . . . . . . . . . bmse001300 2 27 . 1 35.6691 . . . . . . . . . . . bmse001300 2 28 . 1 33.6326 . . . . . . . . . . . bmse001300 2 29 . 1 30.7283 . . . . . . . . . . . bmse001300 2 30 . 1 30.3002 . . . . . . . . . . . bmse001300 2 31 . 1 27.2181 . . . . . . . . . . . bmse001300 2 32 . 1 21.6322 . . . . . . . . . . . bmse001300 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 35 171.8636 1 . 1 1 1 BMET001300 C35 . . . bmse001300 2 2 1 . . . . 30 171.7189 1 . 1 1 1 BMET001300 C30 . . . bmse001300 2 3 1 . . . . 21 155.0257 1 . 1 1 1 BMET001300 C21 . . . bmse001300 2 4 1 . . . . 27 152.6815 1 . 1 1 1 BMET001300 C27 . . . bmse001300 2 5 1 . . . . 25 136.7166 1 . 1 1 1 BMET001300 C25 . . . bmse001300 2 6 1 . . . . 19 136.2098 1 . 1 1 1 BMET001300 C19 . . . bmse001300 2 7 1 . . . . 33 135.6724 1 . 1 1 1 BMET001300 C33 . . . bmse001300 2 8 1 . . . . 32 133.8229 1 . 1 1 1 BMET001300 C32 . . . bmse001300 2 9 1 . . . . 22 121.0567 1 . 1 1 1 BMET001300 C22 . . . bmse001300 2 10 1 . . . . 9 118.0288 1 . 1 1 1 BMET001300 C9 . . . bmse001300 2 11 1 . . . . 8 107.8968 1 . 1 1 1 BMET001300 C8 . . . bmse001300 2 12 1 . . . . 23 106.2085 1 . 1 1 1 BMET001300 C23 . . . bmse001300 2 13 1 . . . . 13 105.4334 1 . 1 1 1 BMET001300 C13 . . . bmse001300 2 14 1 . . . . 16 94.5966 1 . 1 1 1 BMET001300 C16 . . . bmse001300 2 15 1 . . . . 34 77.3776 1 . 1 1 1 BMET001300 C34 . . . bmse001300 2 16 1 . . . . 29 76.7191 1 . 1 1 1 BMET001300 C29 . . . bmse001300 2 17 1 . . . . 5 60.0884 1 . 1 1 1 BMET001300 C5 . . . bmse001300 2 18 1 . . . . 4 59.9078 1 . 1 1 1 BMET001300 C4 . . . bmse001300 2 19 1 . . . . 26 59.8676 1 . 1 1 1 BMET001300 C26 . . . bmse001300 2 20 1 . . . . 18 59.2407 1 . 1 1 1 BMET001300 C18 . . . bmse001300 2 21 1 . . . . 2 55.7009 1 . 1 1 1 BMET001300 C2 . . . bmse001300 2 22 1 . . . . 1 55.1036 1 . 1 1 1 BMET001300 C1 . . . bmse001300 2 23 1 . . . . 12 52.5922 1 . 1 1 1 BMET001300 C12 . . . bmse001300 2 24 1 . . . . 6 51.7310 1 . 1 1 1 BMET001300 C6 . . . bmse001300 2 25 1 . . . . 31 51.0793 1 . 1 1 1 BMET001300 C31 . . . bmse001300 2 26 1 . . . . 20 37.1065 1 . 1 1 1 BMET001300 C20 . . . bmse001300 2 27 1 . . . . 10 35.6691 1 . 1 1 1 BMET001300 C10 . . . bmse001300 2 28 1 . . . . 24 33.6326 1 . 1 1 1 BMET001300 C24 . . . bmse001300 2 29 1 . . . . 7 30.7283 1 . 1 1 1 BMET001300 C7 . . . bmse001300 2 30 1 . . . . 15 30.3002 1 . 1 1 1 BMET001300 C15 . . . bmse001300 2 31 1 . . . . 17 27.2181 1 . 1 1 1 BMET001300 C17 . . . bmse001300 2 32 1 . . . . 11 21.6322 1 . 1 1 1 BMET001300 C11 . . . bmse001300 2 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001300 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001300 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001300 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001300 3 2 . . . bmse001300 3 3 . . . bmse001300 3 4 . . . bmse001300 3 5 . . . bmse001300 3 6 . . . bmse001300 3 7 . . . bmse001300 3 8 . . . bmse001300 3 9 . . . bmse001300 3 10 . . . bmse001300 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 5.59 . 'relative height' bmse001300 3 2 . 5.73 . 'relative height' bmse001300 3 3 . 15.00 . 'relative height' bmse001300 3 4 . 6.29 . 'relative height' bmse001300 3 5 . 6.42 . 'relative height' bmse001300 3 6 . 6.11 . 'relative height' bmse001300 3 7 . 6.30 . 'relative height' bmse001300 3 8 . 6.41 . 'relative height' bmse001300 3 9 . 5.59 . 'relative height' bmse001300 3 10 . 5.43 . 'relative height' bmse001300 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 117.9740 . . . . . . . . . . . bmse001300 3 2 . 1 107.8405 . . . . . . . . . . . bmse001300 3 3 . 1 105.3785 . . . . . . . . . . . bmse001300 3 4 . 1 94.5405 . . . . . . . . . . . bmse001300 3 5 . 1 77.3207 . . . . . . . . . . . bmse001300 3 6 . 1 76.6627 . . . . . . . . . . . bmse001300 3 7 . 1 59.8107 . . . . . . . . . . . bmse001300 3 8 . 1 51.0225 . . . . . . . . . . . bmse001300 3 9 . 1 37.0503 . . . . . . . . . . . bmse001300 3 10 . 1 33.5761 . . . . . . . . . . . bmse001300 3 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001300 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001300 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001300 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001300 4 2 . . . bmse001300 4 3 . . . bmse001300 4 4 . . . bmse001300 4 5 . . . bmse001300 4 6 . . . bmse001300 4 7 . . . bmse001300 4 8 . . . bmse001300 4 9 . . . bmse001300 4 10 . . . bmse001300 4 11 . . . bmse001300 4 12 . . . bmse001300 4 13 . . . bmse001300 4 14 . . . bmse001300 4 15 . . . bmse001300 4 16 . . . bmse001300 4 17 . . . bmse001300 4 18 . . . bmse001300 4 19 . . . bmse001300 4 20 . . . bmse001300 4 21 . . . bmse001300 4 22 . . . bmse001300 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.98 . 'relative height' bmse001300 4 2 . 2.09 . 'relative height' bmse001300 4 3 . 5.12 . 'relative height' bmse001300 4 4 . 2.31 . 'relative height' bmse001300 4 5 . 2.57 . 'relative height' bmse001300 4 6 . 2.38 . 'relative height' bmse001300 4 7 . 8.06 . 'relative height' bmse001300 4 8 . 10.52 . 'relative height' bmse001300 4 9 . 2.61 . 'relative height' bmse001300 4 10 . -1.95 . 'relative height' bmse001300 4 11 . 15.00 . 'relative height' bmse001300 4 12 . 12.59 . 'relative height' bmse001300 4 13 . -2.07 . 'relative height' bmse001300 4 14 . 7.66 . 'relative height' bmse001300 4 15 . 2.58 . 'relative height' bmse001300 4 16 . 1.94 . 'relative height' bmse001300 4 17 . -3.08 . 'relative height' bmse001300 4 18 . 2.04 . 'relative height' bmse001300 4 19 . -3.39 . 'relative height' bmse001300 4 20 . -1.78 . 'relative height' bmse001300 4 21 . -1.92 . 'relative height' bmse001300 4 22 . -1.93 . 'relative height' bmse001300 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 117.9778 . . . . . . . . . . . bmse001300 4 2 . 1 107.8454 . . . . . . . . . . . bmse001300 4 3 . 1 105.3827 . . . . . . . . . . . bmse001300 4 4 . 1 94.5470 . . . . . . . . . . . bmse001300 4 5 . 1 77.3273 . . . . . . . . . . . bmse001300 4 6 . 1 76.6695 . . . . . . . . . . . bmse001300 4 7 . 1 60.0413 . . . . . . . . . . . bmse001300 4 8 . 1 59.8610 . . . . . . . . . . . bmse001300 4 9 . 1 59.8179 . . . . . . . . . . . bmse001300 4 10 . 1 59.1919 . . . . . . . . . . . bmse001300 4 11 . 1 55.6485 . . . . . . . . . . . bmse001300 4 12 . 1 55.0554 . . . . . . . . . . . bmse001300 4 13 . 1 52.5425 . . . . . . . . . . . bmse001300 4 14 . 1 51.6808 . . . . . . . . . . . bmse001300 4 15 . 1 51.0299 . . . . . . . . . . . bmse001300 4 16 . 1 37.0584 . . . . . . . . . . . bmse001300 4 17 . 1 35.6205 . . . . . . . . . . . bmse001300 4 18 . 1 33.5843 . . . . . . . . . . . bmse001300 4 19 . 1 30.6798 . . . . . . . . . . . bmse001300 4 20 . 1 30.2522 . . . . . . . . . . . bmse001300 4 21 . 1 27.1691 . . . . . . . . . . . bmse001300 4 22 . 1 21.5843 . . . . . . . . . . . bmse001300 4 stop_ save_ save_spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001300 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001300 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001300 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001300 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001300 5 2 . . . bmse001300 5 3 . . . bmse001300 5 4 . . . bmse001300 5 5 . . . bmse001300 5 6 . . . bmse001300 5 7 . . . bmse001300 5 8 . . . bmse001300 5 9 . . . bmse001300 5 10 . . . bmse001300 5 11 . . . bmse001300 5 12 . . . bmse001300 5 13 . . . bmse001300 5 14 . . . bmse001300 5 15 . . . bmse001300 5 16 . . . bmse001300 5 17 . . . bmse001300 5 18 . . . bmse001300 5 19 . . . bmse001300 5 20 . . . bmse001300 5 21 . . . bmse001300 5 22 . . . bmse001300 5 23 . . . bmse001300 5 24 . . . bmse001300 5 25 . . . bmse001300 5 26 . . . bmse001300 5 27 . . . bmse001300 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 77075.04 . 'relative height' bmse001300 5 2 . 64605.33 . 'relative height' bmse001300 5 3 . 154304.14 . 'relative height' bmse001300 5 4 . 55089.18 . 'relative height' bmse001300 5 5 . 57506.91 . 'relative height' bmse001300 5 6 . 65258.96 . 'relative height' bmse001300 5 7 . 249427.54 . 'relative height' bmse001300 5 8 . 221078.93 . 'relative height' bmse001300 5 9 . 70755.62 . 'relative height' bmse001300 5 10 . 63087.07 . 'relative height' bmse001300 5 11 . 69499.91 . 'relative height' bmse001300 5 12 . 489667.69 . 'relative height' bmse001300 5 13 . 281221.61 . 'relative height' bmse001300 5 14 . 250037.91 . 'relative height' bmse001300 5 15 . 52764.66 . 'relative height' bmse001300 5 16 . 62787.24 . 'relative height' bmse001300 5 17 . 58553.87 . 'relative height' bmse001300 5 18 . 43178.40 . 'relative height' bmse001300 5 19 . 106738.86 . 'relative height' bmse001300 5 20 . 34554.86 . 'relative height' bmse001300 5 21 . 97350.91 . 'relative height' bmse001300 5 22 . 41565.51 . 'relative height' bmse001300 5 23 . 25615.42 . 'relative height' bmse001300 5 24 . 24908.10 . 'relative height' bmse001300 5 25 . 43662.21 . 'relative height' bmse001300 5 26 . 41617.41 . 'relative height' bmse001300 5 27 . 33558.14 . 'relative height' bmse001300 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 117.7521 . . . . . . . . . . . bmse001300 5 1 . 2 7.2246 . . . . . . . . . . . bmse001300 5 2 . 1 107.7046 . . . . . . . . . . . bmse001300 5 2 . 2 6.6156 . . . . . . . . . . . bmse001300 5 3 . 1 105.2592 . . . . . . . . . . . bmse001300 5 3 . 2 6.5181 . . . . . . . . . . . bmse001300 5 4 . 1 94.5206 . . . . . . . . . . . bmse001300 5 4 . 2 6.8127 . . . . . . . . . . . bmse001300 5 5 . 1 77.2308 . . . . . . . . . . . bmse001300 5 5 . 2 3.5238 . . . . . . . . . . . bmse001300 5 6 . 1 76.5278 . . . . . . . . . . . bmse001300 5 6 . 2 4.7385 . . . . . . . . . . . bmse001300 5 7 . 1 59.8073 . . . . . . . . . . . bmse001300 5 7 . 2 3.3127 . . . . . . . . . . . bmse001300 5 8 . 1 59.6725 . . . . . . . . . . . bmse001300 5 8 . 2 3.5772 . . . . . . . . . . . bmse001300 5 9 . 1 59.5827 . . . . . . . . . . . bmse001300 5 9 . 2 3.0442 . . . . . . . . . . . bmse001300 5 10 . 1 58.9536 . . . . . . . . . . . bmse001300 5 10 . 2 2.5151 . . . . . . . . . . . bmse001300 5 11 . 1 58.9087 . . . . . . . . . . . bmse001300 5 11 . 2 2.7204 . . . . . . . . . . . bmse001300 5 12 . 1 55.4937 . . . . . . . . . . . bmse001300 5 12 . 2 3.7036 . . . . . . . . . . . bmse001300 5 13 . 1 54.8646 . . . . . . . . . . . bmse001300 5 13 . 2 3.7391 . . . . . . . . . . . bmse001300 5 14 . 1 51.4945 . . . . . . . . . . . bmse001300 5 14 . 2 3.7628 . . . . . . . . . . . bmse001300 5 15 . 1 52.3483 . . . . . . . . . . . bmse001300 5 15 . 2 2.3809 . . . . . . . . . . . bmse001300 5 16 . 1 52.3033 . . . . . . . . . . . bmse001300 5 16 . 2 2.8428 . . . . . . . . . . . bmse001300 5 17 . 1 50.8205 . . . . . . . . . . . bmse001300 5 17 . 2 2.7599 . . . . . . . . . . . bmse001300 5 18 . 1 36.7981 . . . . . . . . . . . bmse001300 5 18 . 2 2.2069 . . . . . . . . . . . bmse001300 5 19 . 1 35.3572 . . . . . . . . . . . bmse001300 5 19 . 2 2.6241 . . . . . . . . . . . bmse001300 5 20 . 1 33.4175 . . . . . . . . . . . bmse001300 5 20 . 2 2.0144 . . . . . . . . . . . bmse001300 5 21 . 1 30.4803 . . . . . . . . . . . bmse001300 5 21 . 2 2.7916 . . . . . . . . . . . bmse001300 5 22 . 1 30.0370 . . . . . . . . . . . bmse001300 5 22 . 2 1.6757 . . . . . . . . . . . bmse001300 5 23 . 1 29.9816 . . . . . . . . . . . bmse001300 5 23 . 2 1.9502 . . . . . . . . . . . bmse001300 5 24 . 1 26.9889 . . . . . . . . . . . bmse001300 5 24 . 2 1.4119 . . . . . . . . . . . bmse001300 5 25 . 1 27.0998 . . . . . . . . . . . bmse001300 5 25 . 2 1.8540 . . . . . . . . . . . bmse001300 5 26 . 1 21.4471 . . . . . . . . . . . bmse001300 5 26 . 2 2.5421 . . . . . . . . . . . bmse001300 5 27 . 1 21.4471 . . . . . . . . . . . bmse001300 5 27 . 2 2.6989 . . . . . . . . . . . bmse001300 5 stop_ save_