data_bmse001170 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001170 _Entry.Title ; 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001170 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.Entry_ID 1 Maria Nesterova M. . . bmse001170 2 Lawrence Clos L. J. II bmse001170 3 Christopher Stancic C. . . bmse001170 4 Mark Anderson M. E. . bmse001170 5 John Markley J. L. . bmse001170 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 bmse001170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001170 spectral_peak_list 5 bmse001170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse001170 '1H chemical shifts' 30 bmse001170 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 . . 2016-02-17 . original BMRB . bmse001170 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001170 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001170 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001170 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _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 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001170 1 2 Tanya Barrett T. . bmse001170 1 3 Dennis Benson D. A. bmse001170 1 4 Stephen Bryant S. H. bmse001170 1 5 Kathi Canese K. . bmse001170 1 6 Vyacheslav Chetvenin V. . bmse001170 1 7 Deanna Church D. M. bmse001170 1 8 Michael DiCuccio M. . bmse001170 1 9 Ron Edgar R. . bmse001170 1 10 Scott Federhen S. . bmse001170 1 11 Lewis Geer L. Y. bmse001170 1 13 Yuri Kapustin Y. . bmse001170 1 14 Oleg Khovayko O. . bmse001170 1 15 David Landsman D. . bmse001170 1 16 David Lipman D. J. bmse001170 1 17 Thomas Madden T. L. bmse001170 1 18 Donna Maglott D. R. bmse001170 1 19 James Ostell J. . bmse001170 1 20 Vadim Miller V. . bmse001170 1 21 Kim Pruitt K. D. bmse001170 1 22 Gregory Schuler G. D. bmse001170 1 23 Edwin Sequeira E. . bmse001170 1 24 Steven Sherry S. T. bmse001170 1 25 Karl Sirotkin K. . bmse001170 1 26 Alexandre Souvorov A. . bmse001170 1 27 Grigory Starchenko G. . bmse001170 1 28 Roman Tatusov R. L. bmse001170 1 29 Tatiana Tatusova T. A. bmse001170 1 30 Lukas Wagner L. . bmse001170 1 31 Eugene Yaschenko E. . bmse001170 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001170 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _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 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001170 2 2 M Jofre M. F. . bmse001170 2 3 James Ellinger J. J. . bmse001170 2 4 William Westler W. M. . bmse001170 2 5 John Markley J. L. . bmse001170 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001170 _Assembly.ID 1 _Assembly.Name 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one 1 $entity_1 yes native no no bmse001170 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_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001170 O25 O bmse001170 1 2 1 1 1 1 BMET001170 O24 O bmse001170 1 3 1 1 1 1 BMET001170 O23 O bmse001170 1 4 1 1 1 1 BMET001170 O22 O bmse001170 1 5 1 1 1 1 BMET001170 C15 C bmse001170 1 6 1 1 1 1 BMET001170 C16 C bmse001170 1 7 1 1 1 1 BMET001170 C20 C bmse001170 1 8 1 1 1 1 BMET001170 C18 C bmse001170 1 9 1 1 1 1 BMET001170 C19 C bmse001170 1 10 1 1 1 1 BMET001170 C13 C bmse001170 1 11 1 1 1 1 BMET001170 C21 C bmse001170 1 12 1 1 1 1 BMET001170 C5 C bmse001170 1 13 1 1 1 1 BMET001170 C7 C bmse001170 1 14 1 1 1 1 BMET001170 C11 C bmse001170 1 15 1 1 1 1 BMET001170 C4 C bmse001170 1 16 1 1 1 1 BMET001170 C17 C bmse001170 1 17 1 1 1 1 BMET001170 C9 C bmse001170 1 18 1 1 1 1 BMET001170 C8 C bmse001170 1 19 1 1 1 1 BMET001170 C10 C bmse001170 1 20 1 1 1 1 BMET001170 C3 C bmse001170 1 21 1 1 1 1 BMET001170 C2 C bmse001170 1 22 1 1 1 1 BMET001170 C6 C bmse001170 1 23 1 1 1 1 BMET001170 C14 C bmse001170 1 24 1 1 1 1 BMET001170 C12 C bmse001170 1 25 1 1 1 1 BMET001170 C1 C bmse001170 1 26 1 1 1 1 BMET001170 H57 H bmse001170 1 27 1 1 1 1 BMET001170 H56 H bmse001170 1 28 1 1 1 1 BMET001170 H53 H bmse001170 1 29 1 1 1 1 BMET001170 H54 H bmse001170 1 30 1 1 1 1 BMET001170 H55 H bmse001170 1 31 1 1 1 1 BMET001170 H51 H bmse001170 1 32 1 1 1 1 BMET001170 H37 H bmse001170 1 33 1 1 1 1 BMET001170 H38 H bmse001170 1 34 1 1 1 1 BMET001170 H41 H bmse001170 1 35 1 1 1 1 BMET001170 H42 H bmse001170 1 36 1 1 1 1 BMET001170 H49 H bmse001170 1 37 1 1 1 1 BMET001170 H50 H bmse001170 1 38 1 1 1 1 BMET001170 H35 H bmse001170 1 39 1 1 1 1 BMET001170 H36 H bmse001170 1 40 1 1 1 1 BMET001170 H45 H bmse001170 1 41 1 1 1 1 BMET001170 H46 H bmse001170 1 42 1 1 1 1 BMET001170 H43 H bmse001170 1 43 1 1 1 1 BMET001170 H44 H bmse001170 1 44 1 1 1 1 BMET001170 H47 H bmse001170 1 45 1 1 1 1 BMET001170 H48 H bmse001170 1 46 1 1 1 1 BMET001170 H33 H bmse001170 1 47 1 1 1 1 BMET001170 H32 H bmse001170 1 48 1 1 1 1 BMET001170 H34 H bmse001170 1 49 1 1 1 1 BMET001170 H29 H bmse001170 1 50 1 1 1 1 BMET001170 H30 H bmse001170 1 51 1 1 1 1 BMET001170 H31 H bmse001170 1 52 1 1 1 1 BMET001170 H39 H bmse001170 1 53 1 1 1 1 BMET001170 H40 H bmse001170 1 54 1 1 1 1 BMET001170 H52 H bmse001170 1 55 1 1 1 1 BMET001170 H26 H bmse001170 1 56 1 1 1 1 BMET001170 H28 H bmse001170 1 57 1 1 1 1 BMET001170 H27 H bmse001170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001170 _Entity.ID 1 _Entity.Name 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BMET001170 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 348.47638 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 BMET001170 $chem_comp_1 bmse001170 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 bmse001170 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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 bmse001170 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 bmse001170 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001170 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 bmse001170 _Chem_comp.ID BMET001170 _Chem_comp.Provenance BMRB _Chem_comp.Name 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001170 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 57 _Chem_comp.Number_atoms_nh 25 _Chem_comp.InChI_code InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16-,18+,19+,20-,21+/m0/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C21H32O4 _Chem_comp.Formula_weight 348.47638 _Chem_comp.Formula_mono_iso_wt_nat 348.230059504001 _Chem_comp.Formula_mono_iso_wt_13C 369.300511102001 _Chem_comp.Formula_mono_iso_wt_15N 348.230059504001 _Chem_comp.Formula_mono_iso_wt_13C_15N 369.300511102001 _Chem_comp.Image_file_name bmse001170.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001170.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 3ALPHA,17ALPHA-DIHYDROXY-5BETA-PREGNANE-11,20-DIONE name bmse001170 BMET001170 stop_ 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 AYEXSTRNLGYBSQ-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001170 BMET001170 AYEXSTRNLGYBSQ-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001170 BMET001170 AYEXSTRNLGYBSQ-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001170 BMET001170 CC(=O)C1(CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001170 BMET001170 CC(=O)C1(CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001170 BMET001170 CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C SMILES_CANONICAL RDKit 2015.09.2 bmse001170 BMET001170 CC(=O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC21C SMILES_ISOMERIC RDKit 2015.09.2 bmse001170 BMET001170 InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3 INCHI OpenBabel 2.3.2 bmse001170 BMET001170 InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3 INCHI PUBCHEM_IUPAC na bmse001170 BMET001170 InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3 INCHI RDKit 2015.09.2 bmse001170 BMET001170 OC1(C(=O)C)C2(C)C(C3C(C4(C)C(CC3)CC(O)CC4)C(=O)C2)CC1 SMILES RDKit 2015.09.2 bmse001170 BMET001170 OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2(O)C(=O)C)C)C SMILES OpenBabel 2.3.2 bmse001170 BMET001170 OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2(O)C(=O)C)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001170 BMET001170 InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16-,18+,19+,20-,21+/m0/s1 INCHI ALATIS 1.0 bmse001170 BMET001170 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 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one PUBCHEM_IUPAC_CAS_NAME na na bmse001170 BMET001170 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one PUBCHEM_IUPAC_NAME na na bmse001170 BMET001170 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001170 BMET001170 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001170 BMET001170 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001170 BMET001170 17-ethanoyl-10,13-dimethyl-3,17-bis(oxidanyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001170 BMET001170 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O25 O N 0 no 8.5677 1.8625 1 bmse001170 BMET001170 O24 O N 0 no 5.3307 1.1062 2 bmse001170 BMET001170 O23 O N 0 no 2.5357 -2.4462 3 bmse001170 BMET001170 O22 O N 0 no 9.5823 2.492 4 bmse001170 BMET001170 C15 C N 0 no 7.0628 -0.8938 5 bmse001170 BMET001170 C16 C N 0 no 7.9288 -0.3938 6 bmse001170 BMET001170 C20 C N 0 no 7.9288 0.6062 7 bmse001170 BMET001170 C18 C N 0 no 6.1968 -0.3938 8 bmse001170 BMET001170 C19 C N 0 no 5.2868 -0.9007 9 bmse001170 BMET001170 C13 C N 0 no 5.2787 -1.9423 10 bmse001170 BMET001170 C21 C N 0 no 8.875 0.9109 11 bmse001170 BMET001170 C5 C N 0 no 7.0789 -1.9353 12 bmse001170 BMET001170 C7 C N 0 no 8.875 -0.6986 13 bmse001170 BMET001170 C11 C N 0 no 7.0628 1.1062 14 bmse001170 BMET001170 C4 C N 0 no 6.1808 -2.4631 15 bmse001170 BMET001170 C17 C N 0 no 6.1968 0.6062 16 bmse001170 BMET001170 C9 C N 0 no 9.4586 0.1062 17 bmse001170 BMET001170 C8 C N 0 no 4.3599 -0.3366 18 bmse001170 BMET001170 C10 C N 0 no 4.3433 -2.492 19 bmse001170 BMET001170 C3 C N 0 no 7.9288 1.6062 20 bmse001170 BMET001170 C2 C N 0 no 5.2945 0.0993 21 bmse001170 BMET001170 C6 C N 0 no 3.412 -0.8645 22 bmse001170 BMET001170 C14 C N 0 no 3.4037 -1.9495 23 bmse001170 BMET001170 C12 C N 0 no 9.6851 1.4973 24 bmse001170 BMET001170 C1 C N 0 no 10.5979 1.089 25 bmse001170 BMET001170 H57 H N 0 no 7.6021 -1.1997 26 bmse001170 BMET001170 H56 H N 0 no 7.9944 -1.0103 27 bmse001170 BMET001170 H53 H N 0 no 6.7337 -0.0838 28 bmse001170 BMET001170 H54 H N 0 no 5.2811 -2.5623 29 bmse001170 BMET001170 H55 H N 0 no 7.2969 -2.5157 30 bmse001170 BMET001170 H51 H N 0 no 7.688 -1.8198 31 bmse001170 BMET001170 H37 H N 0 no 8.624 -1.2655 32 bmse001170 BMET001170 H38 H N 0 no 9.4124 -1.0078 33 bmse001170 BMET001170 H41 H N 0 no 7.4613 1.5811 34 bmse001170 BMET001170 H42 H N 0 no 6.6643 1.5811 35 bmse001170 BMET001170 H49 H N 0 no 5.7835 -2.939 36 bmse001170 BMET001170 H50 H N 0 no 6.5818 -2.936 37 bmse001170 BMET001170 H35 H N 0 no 9.9195 -0.3086 38 bmse001170 BMET001170 H36 H N 0 no 9.9195 0.5209 39 bmse001170 BMET001170 H45 H N 0 no 4.7681 0.1301 40 bmse001170 BMET001170 H46 H N 0 no 3.97 0.1455 41 bmse001170 BMET001170 H43 H N 0 no 3.946 -2.968 42 bmse001170 BMET001170 H44 H N 0 no 4.7443 -2.9649 43 bmse001170 BMET001170 H47 H N 0 no 8.5488 1.6062 44 bmse001170 BMET001170 H48 H N 0 no 7.9288 2.2262 45 bmse001170 BMET001170 H33 H N 0 no 7.3088 1.6062 46 bmse001170 BMET001170 H32 H N 0 no 5.9145 0.0945 47 bmse001170 BMET001170 H34 H N 0 no 5.2993 0.7193 48 bmse001170 BMET001170 H29 H N 0 no 4.6745 0.1041 49 bmse001170 BMET001170 H30 H N 0 no 3.2075 -0.2792 50 bmse001170 BMET001170 H31 H N 0 no 2.8004 -0.9659 51 bmse001170 BMET001170 H39 H N 0 no 3.4025 -2.5695 52 bmse001170 BMET001170 H40 H N 0 no 8.9833 2.3225 53 bmse001170 BMET001170 H52 H N 0 no 10.3448 0.523 54 bmse001170 BMET001170 H26 H N 0 no 11.1639 0.8358 55 bmse001170 BMET001170 H28 H N 0 no 10.8511 1.6549 56 bmse001170 BMET001170 H27 H N 0 no 2.0 -2.1341 57 bmse001170 BMET001170 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O25 C21 no N 1 bmse001170 BMET001170 2 covalent SING O25 H40 no N 2 bmse001170 BMET001170 3 carbonyl DOUB O24 C17 no N 3 bmse001170 BMET001170 4 covalent SING O23 C14 no N 4 bmse001170 BMET001170 5 covalent SING O23 H27 no N 5 bmse001170 BMET001170 6 carbonyl DOUB O22 C12 no N 6 bmse001170 BMET001170 7 covalent SING C15 C16 no N 7 bmse001170 BMET001170 8 covalent SING C15 C18 no N 8 bmse001170 BMET001170 9 covalent SING C15 C5 no N 9 bmse001170 BMET001170 10 covalent SING C15 H57 no N 10 bmse001170 BMET001170 11 covalent SING C16 C20 no N 11 bmse001170 BMET001170 12 covalent SING C16 C7 no N 12 bmse001170 BMET001170 13 covalent SING C16 H56 no N 13 bmse001170 BMET001170 14 covalent SING C20 C21 no N 14 bmse001170 BMET001170 15 covalent SING C20 C11 no N 15 bmse001170 BMET001170 16 covalent SING C20 C3 no N 16 bmse001170 BMET001170 17 covalent SING C18 C19 no N 17 bmse001170 BMET001170 18 covalent SING C18 C17 no N 18 bmse001170 BMET001170 19 covalent SING C18 H53 no N 19 bmse001170 BMET001170 20 covalent SING C19 C13 no N 20 bmse001170 BMET001170 21 covalent SING C19 C8 no N 21 bmse001170 BMET001170 22 covalent SING C19 C2 no N 22 bmse001170 BMET001170 23 covalent SING C13 C4 no N 23 bmse001170 BMET001170 24 covalent SING C13 C10 no N 24 bmse001170 BMET001170 25 covalent SING C13 H54 no N 25 bmse001170 BMET001170 26 covalent SING C21 C9 no N 26 bmse001170 BMET001170 27 covalent SING C21 C12 no N 27 bmse001170 BMET001170 28 covalent SING C5 C4 no N 28 bmse001170 BMET001170 29 covalent SING C5 H55 no N 29 bmse001170 BMET001170 30 covalent SING C5 H51 no N 30 bmse001170 BMET001170 31 covalent SING C7 C9 no N 31 bmse001170 BMET001170 32 covalent SING C7 H37 no N 32 bmse001170 BMET001170 33 covalent SING C7 H38 no N 33 bmse001170 BMET001170 34 covalent SING C11 C17 no N 34 bmse001170 BMET001170 35 covalent SING C11 H41 no N 35 bmse001170 BMET001170 36 covalent SING C11 H42 no N 36 bmse001170 BMET001170 37 covalent SING C4 H49 no N 37 bmse001170 BMET001170 38 covalent SING C4 H50 no N 38 bmse001170 BMET001170 39 covalent SING C9 H35 no N 39 bmse001170 BMET001170 40 covalent SING C9 H36 no N 40 bmse001170 BMET001170 41 covalent SING C8 C6 no N 41 bmse001170 BMET001170 42 covalent SING C8 H45 no N 42 bmse001170 BMET001170 43 covalent SING C8 H46 no N 43 bmse001170 BMET001170 44 covalent SING C10 C14 no N 44 bmse001170 BMET001170 45 covalent SING C10 H43 no N 45 bmse001170 BMET001170 46 covalent SING C10 H44 no N 46 bmse001170 BMET001170 47 covalent SING C3 H47 no N 47 bmse001170 BMET001170 48 covalent SING C3 H48 no N 48 bmse001170 BMET001170 49 covalent SING C3 H33 no N 49 bmse001170 BMET001170 50 covalent SING C2 H32 no N 50 bmse001170 BMET001170 51 covalent SING C2 H34 no N 51 bmse001170 BMET001170 52 covalent SING C2 H29 no N 52 bmse001170 BMET001170 53 covalent SING C6 C14 no N 53 bmse001170 BMET001170 54 covalent SING C6 H30 no N 54 bmse001170 BMET001170 55 covalent SING C6 H31 no N 55 bmse001170 BMET001170 56 covalent SING C14 H39 no N 56 bmse001170 BMET001170 57 covalent SING C12 C1 no N 57 bmse001170 BMET001170 58 covalent SING C1 H52 no N 58 bmse001170 BMET001170 59 covalent SING C1 H26 no N 59 bmse001170 BMET001170 60 covalent SING C1 H28 no N 60 bmse001170 BMET001170 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_16268 . bmse001170 BMET001170 yes PubChem 541221 cid bmse001170 BMET001170 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001170 BMET001170 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001170 _Sample.ID 1 _Sample.Type solution 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 17-acetyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 3ALPHA,17ALPHA-DIHYDROXY-5BETA-PREGNANE-11,20-DIONE S407828 bmse001170 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001170 1 3 TMS . . . . . reference 0.05 % . . . bmse001170 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 bmse001170 _Sample_condition_list.ID 1 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 bmse001170 1 temperature 298 0.1 K bmse001170 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001170 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001170 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001170 1 'data analysis' bmse001170 1 'peak picking' bmse001170 1 processing bmse001170 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001170 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001170 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001170 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001170 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001170 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 bmse001170 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001170 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001170 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001170 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001170 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001170 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001170 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001170 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001170 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001170 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001170 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001170 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001170 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001170 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001170 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001170 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001170 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001170 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001170 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001170 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001170 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001170 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001170 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001170 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001170 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001170 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 bmse001170 _Chem_shift_reference.ID 1 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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001170 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001170 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 bmse001170 _Assigned_chem_shift_list.ID 1 _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 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse001170 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001170 1 3 '1D 13C' 1 $sample_1 bmse001170 1 4 '1D DEPT90' 1 $sample_1 bmse001170 1 5 '1D DEPT135' 1 $sample_1 bmse001170 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001170 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001170 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001170 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001170 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001170 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.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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 5 1 1 1 BMET001170 C15 C 13 36.5037 1 bmse001170 1 2 6 1 1 1 BMET001170 C16 C 13 50.2325 1 bmse001170 1 3 7 1 1 1 BMET001170 C20 C 13 51.7656 1 bmse001170 1 4 8 1 1 1 BMET001170 C18 C 13 51.4032 1 bmse001170 1 5 9 1 1 1 BMET001170 C19 C 13 34.0032 1 bmse001170 1 6 10 1 1 1 BMET001170 C13 C 13 42.6764 1 bmse001170 1 7 11 1 1 1 BMET001170 C21 C 13 88.901 1 bmse001170 1 8 12 1 1 1 BMET001170 C5 C 13 27.3512 1 bmse001170 1 9 13 1 1 1 BMET001170 C7 C 13 23.307 1 bmse001170 1 10 14 1 1 1 BMET001170 C11 C 13 50.1261 1 bmse001170 1 11 15 1 1 1 BMET001170 C4 C 13 26.6062 1 bmse001170 1 12 16 1 1 1 BMET001170 C17 C 13 211.439 1 bmse001170 1 13 17 1 1 1 BMET001170 C9 C 13 33.8431 1 bmse001170 1 14 18 1 1 1 BMET001170 C8 C 13 34.3752 1 bmse001170 1 15 19 1 1 1 BMET001170 C10 C 13 36.4 1 bmse001170 1 16 20 1 1 1 BMET001170 C3 C 13 16.0702 1 bmse001170 1 17 21 1 1 1 BMET001170 C2 C 13 23.0942 1 bmse001170 1 18 22 1 1 1 BMET001170 C6 C 13 31.1825 1 bmse001170 1 19 23 1 1 1 BMET001170 C14 C 13 71.3903 1 bmse001170 1 20 24 1 1 1 BMET001170 C12 C 13 210.9128 1 bmse001170 1 21 25 1 1 1 BMET001170 C1 C 13 27.8833 1 bmse001170 1 22 26 1 1 1 BMET001170 H57 H 1 1.7774 1 bmse001170 1 23 27 1 1 1 BMET001170 H56 H 1 2.4038 1 bmse001170 1 24 28 1 1 1 BMET001170 H53 H 1 2.4767 1 bmse001170 1 25 29 1 1 1 BMET001170 H54 H 1 1.3403 1 bmse001170 1 26 30 1 1 1 BMET001170 H55 H 1 1.4277 2 bmse001170 1 27 31 1 1 1 BMET001170 H51 H 1 1.588 2 bmse001170 1 28 32 1 1 1 BMET001170 H37 H 1 1.4132 2 bmse001170 1 29 33 1 1 1 BMET001170 H38 H 1 1.9376 2 bmse001170 1 30 34 1 1 1 BMET001170 H41 H 1 1.9959 2 bmse001170 1 31 35 1 1 1 BMET001170 H42 H 1 2.8191 2 bmse001170 1 32 36 1 1 1 BMET001170 H49 H 1 1.3039 2 bmse001170 1 33 37 1 1 1 BMET001170 H50 H 1 1.8939 2 bmse001170 1 34 38 1 1 1 BMET001170 H35 H 1 1.7264 2 bmse001170 1 35 39 1 1 1 BMET001170 H36 H 1 2.7316 2 bmse001170 1 36 40 1 1 1 BMET001170 H45 H 1 1.0125 2 bmse001170 1 37 41 1 1 1 BMET001170 H46 H 1 2.5277 2 bmse001170 1 38 42 1 1 1 BMET001170 H43 H 1 1.5661 2 bmse001170 1 39 43 1 1 1 BMET001170 H44 H 1 1.6536 2 bmse001170 1 40 44 1 1 1 BMET001170 H47 H 1 0.6556 1 bmse001170 1 41 45 1 1 1 BMET001170 H48 H 1 0.6556 1 bmse001170 1 42 46 1 1 1 BMET001170 H33 H 1 0.6556 1 bmse001170 1 43 47 1 1 1 BMET001170 H32 H 1 1.1436 1 bmse001170 1 44 48 1 1 1 BMET001170 H34 H 1 1.1436 1 bmse001170 1 45 49 1 1 1 BMET001170 H29 H 1 1.1436 1 bmse001170 1 46 50 1 1 1 BMET001170 H30 H 1 1.1801 2 bmse001170 1 47 51 1 1 1 BMET001170 H31 H 1 1.69 2 bmse001170 1 48 52 1 1 1 BMET001170 H39 H 1 3.6422 1 bmse001170 1 49 54 1 1 1 BMET001170 H52 H 1 2.2509 1 bmse001170 1 50 55 1 1 1 BMET001170 H26 H 1 2.2509 1 bmse001170 1 51 56 1 1 1 BMET001170 H28 H 1 2.2509 1 bmse001170 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 bmse001170 _Spectral_peak_list.ID 1 _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.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001170 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001170 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 1 2 bmse001170 1 3 bmse001170 1 4 bmse001170 1 5 bmse001170 1 6 bmse001170 1 7 bmse001170 1 8 bmse001170 1 9 bmse001170 1 10 bmse001170 1 11 bmse001170 1 12 bmse001170 1 13 bmse001170 1 14 bmse001170 1 15 bmse001170 1 16 bmse001170 1 17 bmse001170 1 18 bmse001170 1 19 bmse001170 1 20 bmse001170 1 21 bmse001170 1 22 bmse001170 1 23 bmse001170 1 24 bmse001170 1 25 bmse001170 1 26 bmse001170 1 27 bmse001170 1 28 bmse001170 1 29 bmse001170 1 30 bmse001170 1 31 bmse001170 1 32 bmse001170 1 33 bmse001170 1 34 bmse001170 1 35 bmse001170 1 36 bmse001170 1 37 bmse001170 1 38 bmse001170 1 39 bmse001170 1 40 bmse001170 1 41 bmse001170 1 42 bmse001170 1 43 bmse001170 1 44 bmse001170 1 45 bmse001170 1 46 bmse001170 1 47 bmse001170 1 48 bmse001170 1 49 bmse001170 1 50 bmse001170 1 51 bmse001170 1 52 bmse001170 1 53 bmse001170 1 54 bmse001170 1 55 bmse001170 1 56 bmse001170 1 57 bmse001170 1 58 bmse001170 1 59 bmse001170 1 60 bmse001170 1 61 bmse001170 1 62 bmse001170 1 63 bmse001170 1 64 bmse001170 1 65 bmse001170 1 66 bmse001170 1 67 bmse001170 1 68 bmse001170 1 69 bmse001170 1 70 bmse001170 1 71 bmse001170 1 72 bmse001170 1 73 bmse001170 1 74 bmse001170 1 75 bmse001170 1 76 bmse001170 1 77 bmse001170 1 78 bmse001170 1 79 bmse001170 1 80 bmse001170 1 81 bmse001170 1 82 bmse001170 1 83 bmse001170 1 84 bmse001170 1 85 bmse001170 1 86 bmse001170 1 87 bmse001170 1 88 bmse001170 1 89 bmse001170 1 90 bmse001170 1 91 bmse001170 1 92 bmse001170 1 93 bmse001170 1 94 bmse001170 1 95 bmse001170 1 96 bmse001170 1 97 bmse001170 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 498.95 'relative height' bmse001170 1 2 20.75 'relative height' bmse001170 1 3 131.50 'relative height' bmse001170 1 4 262.61 'relative height' bmse001170 1 5 334.13 'relative height' bmse001170 1 6 518.90 'relative height' bmse001170 1 7 339.89 'relative height' bmse001170 1 8 259.37 'relative height' bmse001170 1 9 127.39 'relative height' bmse001170 1 10 1083.91 'relative height' bmse001170 1 11 808.77 'relative height' bmse001170 1 12 851.88 'relative height' bmse001170 1 13 272.46 'relative height' bmse001170 1 14 294.75 'relative height' bmse001170 1 15 337.19 'relative height' bmse001170 1 16 579.09 'relative height' bmse001170 1 17 344.41 'relative height' bmse001170 1 18 315.13 'relative height' bmse001170 1 19 301.14 'relative height' bmse001170 1 20 289.98 'relative height' bmse001170 1 21 564.13 'relative height' bmse001170 1 22 310.72 'relative height' bmse001170 1 23 317.84 'relative height' bmse001170 1 24 575.83 'relative height' bmse001170 1 25 300.97 'relative height' bmse001170 1 26 896.50 'relative height' bmse001170 1 27 946.56 'relative height' bmse001170 1 28 238.27 'relative height' bmse001170 1 29 292.26 'relative height' bmse001170 1 30 461.30 'relative height' bmse001170 1 31 484.19 'relative height' bmse001170 1 32 319.71 'relative height' bmse001170 1 33 284.38 'relative height' bmse001170 1 34 8827.31 'relative height' bmse001170 1 35 48.14 'relative height' bmse001170 1 36 21.86 'relative height' bmse001170 1 37 1348.86 'relative height' bmse001170 1 38 1274.49 'relative height' bmse001170 1 39 137.88 'relative height' bmse001170 1 40 146.39 'relative height' bmse001170 1 41 344.09 'relative height' bmse001170 1 42 268.51 'relative height' bmse001170 1 43 404.85 'relative height' bmse001170 1 44 275.80 'relative height' bmse001170 1 45 285.92 'relative height' bmse001170 1 46 506.06 'relative height' bmse001170 1 47 289.26 'relative height' bmse001170 1 48 180.14 'relative height' bmse001170 1 49 284.51 'relative height' bmse001170 1 50 155.86 'relative height' bmse001170 1 51 147.72 'relative height' bmse001170 1 52 165.70 'relative height' bmse001170 1 53 413.97 'relative height' bmse001170 1 54 467.52 'relative height' bmse001170 1 55 1683.04 'relative height' bmse001170 1 56 597.55 'relative height' bmse001170 1 57 512.51 'relative height' bmse001170 1 58 604.38 'relative height' bmse001170 1 59 497.17 'relative height' bmse001170 1 60 536.62 'relative height' bmse001170 1 61 537.08 'relative height' bmse001170 1 62 472.18 'relative height' bmse001170 1 63 539.45 'relative height' bmse001170 1 64 562.56 'relative height' bmse001170 1 65 450.46 'relative height' bmse001170 1 66 314.91 'relative height' bmse001170 1 67 317.54 'relative height' bmse001170 1 68 831.27 'relative height' bmse001170 1 69 259.58 'relative height' bmse001170 1 70 164.10 'relative height' bmse001170 1 71 192.78 'relative height' bmse001170 1 72 359.02 'relative height' bmse001170 1 73 496.24 'relative height' bmse001170 1 74 460.90 'relative height' bmse001170 1 75 677.08 'relative height' bmse001170 1 76 411.50 'relative height' bmse001170 1 77 408.13 'relative height' bmse001170 1 78 170.88 'relative height' bmse001170 1 79 408.98 'relative height' bmse001170 1 80 621.59 'relative height' bmse001170 1 81 669.34 'relative height' bmse001170 1 82 376.81 'relative height' bmse001170 1 83 130.40 'relative height' bmse001170 1 84 138.43 'relative height' bmse001170 1 85 380.27 'relative height' bmse001170 1 86 408.26 'relative height' bmse001170 1 87 8009.46 'relative height' bmse001170 1 88 337.29 'relative height' bmse001170 1 89 363.25 'relative height' bmse001170 1 90 588.84 'relative height' bmse001170 1 91 566.04 'relative height' bmse001170 1 92 251.47 'relative height' bmse001170 1 93 226.12 'relative height' bmse001170 1 94 21.47 'relative height' bmse001170 1 95 30.83 'relative height' bmse001170 1 96 6129.37 'relative height' bmse001170 1 97 30.59 'relative height' bmse001170 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.3045 bmse001170 1 2 1 3.7664 bmse001170 1 3 1 3.6995 bmse001170 1 4 1 3.6902 bmse001170 1 5 1 3.6782 bmse001170 1 6 1 3.6684 bmse001170 1 7 1 3.6586 bmse001170 1 8 1 3.6466 bmse001170 1 9 1 3.6372 bmse001170 1 10 1 3.2848 bmse001170 1 11 1 2.8537 bmse001170 1 12 1 2.8297 bmse001170 1 13 1 2.7852 bmse001170 1 14 1 2.7791 bmse001170 1 15 1 2.7621 bmse001170 1 16 1 2.7556 bmse001170 1 17 1 2.7492 bmse001170 1 18 1 2.7322 bmse001170 1 19 1 2.7261 bmse001170 1 20 1 2.5783 bmse001170 1 21 1 2.5720 bmse001170 1 22 1 2.5654 bmse001170 1 23 1 2.5499 bmse001170 1 24 1 2.5434 bmse001170 1 25 1 2.5369 bmse001170 1 26 1 2.5170 bmse001170 1 27 1 2.4947 bmse001170 1 28 1 2.4563 bmse001170 1 29 1 2.4409 bmse001170 1 30 1 2.4330 bmse001170 1 31 1 2.4179 bmse001170 1 32 1 2.4099 bmse001170 1 33 1 2.3946 bmse001170 1 34 1 2.2802 bmse001170 1 35 1 2.1504 bmse001170 1 36 1 2.1318 bmse001170 1 37 1 2.0381 bmse001170 1 38 1 2.0141 bmse001170 1 39 1 1.9946 bmse001170 1 40 1 1.9884 bmse001170 1 41 1 1.9694 bmse001170 1 42 1 1.9613 bmse001170 1 43 1 1.9495 bmse001170 1 44 1 1.9302 bmse001170 1 45 1 1.9215 bmse001170 1 46 1 1.9124 bmse001170 1 47 1 1.9034 bmse001170 1 48 1 1.8940 bmse001170 1 49 1 1.8849 bmse001170 1 50 1 1.8760 bmse001170 1 51 1 1.8363 bmse001170 1 52 1 1.8284 bmse001170 1 53 1 1.8134 bmse001170 1 54 1 1.8057 bmse001170 1 55 1 1.7849 bmse001170 1 56 1 1.7739 bmse001170 1 57 1 1.7672 bmse001170 1 58 1 1.7553 bmse001170 1 59 1 1.7434 bmse001170 1 60 1 1.7367 bmse001170 1 61 1 1.7247 bmse001170 1 62 1 1.7135 bmse001170 1 63 1 1.6879 bmse001170 1 64 1 1.6653 bmse001170 1 65 1 1.6396 bmse001170 1 66 1 1.6301 bmse001170 1 67 1 1.6247 bmse001170 1 68 1 1.5982 bmse001170 1 69 1 1.5737 bmse001170 1 70 1 1.4913 bmse001170 1 71 1 1.4832 bmse001170 1 72 1 1.4641 bmse001170 1 73 1 1.4571 bmse001170 1 74 1 1.4451 bmse001170 1 75 1 1.4326 bmse001170 1 76 1 1.4212 bmse001170 1 77 1 1.4086 bmse001170 1 78 1 1.3967 bmse001170 1 79 1 1.3838 bmse001170 1 80 1 1.3502 bmse001170 1 81 1 1.3441 bmse001170 1 82 1 1.3159 bmse001170 1 83 1 1.2525 bmse001170 1 84 1 1.2465 bmse001170 1 85 1 1.2243 bmse001170 1 86 1 1.1986 bmse001170 1 87 1 1.1749 bmse001170 1 88 1 1.0778 bmse001170 1 89 1 1.0715 bmse001170 1 90 1 1.0492 bmse001170 1 91 1 1.0428 bmse001170 1 92 1 1.0207 bmse001170 1 93 1 1.0143 bmse001170 1 94 1 0.9548 bmse001170 1 95 1 0.8002 bmse001170 1 96 1 0.6759 bmse001170 1 97 1 0.5479 bmse001170 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 bmse001170 _Spectral_peak_list.ID 3 _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.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001170 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001170 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 3 2 bmse001170 3 3 bmse001170 3 4 bmse001170 3 5 bmse001170 3 6 bmse001170 3 7 bmse001170 3 8 bmse001170 3 9 bmse001170 3 10 bmse001170 3 11 bmse001170 3 12 bmse001170 3 13 bmse001170 3 14 bmse001170 3 15 bmse001170 3 16 bmse001170 3 17 bmse001170 3 18 bmse001170 3 19 bmse001170 3 20 bmse001170 3 21 bmse001170 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.18 'relative height' bmse001170 3 2 2.51 'relative height' bmse001170 3 3 5.77 'relative height' bmse001170 3 4 3.90 'relative height' bmse001170 3 5 4.98 'relative height' bmse001170 3 6 5.69 'relative height' bmse001170 3 7 5.71 'relative height' bmse001170 3 8 4.72 'relative height' bmse001170 3 9 5.45 'relative height' bmse001170 3 10 5.22 'relative height' bmse001170 3 11 3.55 'relative height' bmse001170 3 12 4.27 'relative height' bmse001170 3 13 5.51 'relative height' bmse001170 3 14 4.53 'relative height' bmse001170 3 15 3.58 'relative height' bmse001170 3 16 4.53 'relative height' bmse001170 3 17 4.07 'relative height' bmse001170 3 18 3.57 'relative height' bmse001170 3 19 4.27 'relative height' bmse001170 3 20 6.31 'relative height' bmse001170 3 21 3.91 'relative height' bmse001170 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 211.4390 bmse001170 3 2 1 210.9128 bmse001170 3 3 1 88.9010 bmse001170 3 4 1 71.3903 bmse001170 3 5 1 51.7656 bmse001170 3 6 1 51.4552 bmse001170 3 7 1 50.1800 bmse001170 3 8 1 50.1652 bmse001170 3 9 1 42.8121 bmse001170 3 10 1 36.5216 bmse001170 3 11 1 36.3424 bmse001170 3 12 1 34.4359 bmse001170 3 13 1 34.0032 bmse001170 3 14 1 33.8888 bmse001170 3 15 1 31.1704 bmse001170 3 16 1 27.7111 bmse001170 3 17 1 27.1518 bmse001170 3 18 1 26.5039 bmse001170 3 19 1 23.4934 bmse001170 3 20 1 23.0990 bmse001170 3 21 1 16.2510 bmse001170 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_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.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 16 211.4390 1 12 1 1 1 BMET001170 C17 bmse001170 3 10 1 5 36.5216 1 1 1 1 1 BMET001170 C15 bmse001170 3 11 1 19 36.3424 1 15 1 1 1 BMET001170 C10 bmse001170 3 12 1 18 34.4359 1 14 1 1 1 BMET001170 C8 bmse001170 3 13 1 9 34.0032 1 5 1 1 1 BMET001170 C19 bmse001170 3 14 1 17 33.8888 1 13 1 1 1 BMET001170 C9 bmse001170 3 15 1 22 31.1704 1 18 1 1 1 BMET001170 C6 bmse001170 3 16 1 25 27.7111 1 21 1 1 1 BMET001170 C1 bmse001170 3 17 1 12 27.1518 1 8 1 1 1 BMET001170 C5 bmse001170 3 18 1 15 26.5039 1 11 1 1 1 BMET001170 C4 bmse001170 3 19 1 13 23.4934 1 9 1 1 1 BMET001170 C7 bmse001170 3 2 1 24 210.9128 1 20 1 1 1 BMET001170 C12 bmse001170 3 20 1 21 23.0990 1 17 1 1 1 BMET001170 C2 bmse001170 3 21 1 20 16.2510 1 16 1 1 1 BMET001170 C3 bmse001170 3 3 1 11 88.9010 1 7 1 1 1 BMET001170 C21 bmse001170 3 4 1 23 71.3903 1 19 1 1 1 BMET001170 C14 bmse001170 3 5 1 7 51.7656 1 3 1 1 1 BMET001170 C20 bmse001170 3 6 1 8 51.4552 1 4 1 1 1 BMET001170 C18 bmse001170 3 7 1 6 50.1800 1 2 1 1 1 BMET001170 C16 bmse001170 3 8 1 14 50.1652 1 10 1 1 1 BMET001170 C11 bmse001170 3 9 1 10 42.8121 1 6 1 1 1 BMET001170 C13 bmse001170 3 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 bmse001170 _Spectral_peak_list.ID 4 _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.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001170 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001170 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 4 2 bmse001170 4 3 bmse001170 4 4 bmse001170 4 5 bmse001170 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 11.45 'relative height' bmse001170 4 2 15.00 'relative height' bmse001170 4 3 10.09 'relative height' bmse001170 4 4 13.71 'relative height' bmse001170 4 5 10.58 'relative height' bmse001170 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 71.3886 bmse001170 4 2 1 51.4517 bmse001170 4 3 1 50.1780 bmse001170 4 4 1 42.8084 bmse001170 4 5 1 36.5155 bmse001170 4 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 bmse001170 _Spectral_peak_list.ID 5 _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.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001170 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001170 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 5 2 bmse001170 5 3 bmse001170 5 4 bmse001170 5 5 bmse001170 5 6 bmse001170 5 7 bmse001170 5 8 bmse001170 5 9 bmse001170 5 10 bmse001170 5 11 bmse001170 5 12 bmse001170 5 13 bmse001170 5 14 bmse001170 5 15 bmse001170 5 16 bmse001170 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 11.27 'relative height' bmse001170 5 2 15.00 'relative height' bmse001170 5 3 9.22 'relative height' bmse001170 5 4 -11.48 'relative height' bmse001170 5 5 12.91 'relative height' bmse001170 5 6 11.05 'relative height' bmse001170 5 7 -10.84 'relative height' bmse001170 5 8 -11.37 'relative height' bmse001170 5 9 -12.83 'relative height' bmse001170 5 10 -10.23 'relative height' bmse001170 5 11 10.30 'relative height' bmse001170 5 12 -10.86 'relative height' bmse001170 5 13 -11.46 'relative height' bmse001170 5 14 -8.82 'relative height' bmse001170 5 15 13.64 'relative height' bmse001170 5 16 8.81 'relative height' bmse001170 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 71.3893 bmse001170 5 2 1 51.4524 bmse001170 5 3 1 50.1787 bmse001170 5 4 1 50.1594 bmse001170 5 5 1 42.8090 bmse001170 5 6 1 36.5160 bmse001170 5 7 1 36.3410 bmse001170 5 8 1 34.4336 bmse001170 5 9 1 33.8846 bmse001170 5 10 1 31.1669 bmse001170 5 11 1 27.7058 bmse001170 5 12 1 27.1494 bmse001170 5 13 1 26.4992 bmse001170 5 14 1 23.4897 bmse001170 5 15 1 23.0953 bmse001170 5 16 1 16.2467 bmse001170 5 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 bmse001170 _Spectral_peak_list.ID 6 _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.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001170 6 2 H 1 'Full H' 12.99 ppm bmse001170 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001170 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001170 6 2 bmse001170 6 3 bmse001170 6 4 bmse001170 6 5 bmse001170 6 6 bmse001170 6 7 bmse001170 6 8 bmse001170 6 9 bmse001170 6 10 bmse001170 6 11 bmse001170 6 12 bmse001170 6 13 bmse001170 6 14 bmse001170 6 15 bmse001170 6 16 bmse001170 6 17 bmse001170 6 18 bmse001170 6 19 bmse001170 6 20 bmse001170 6 21 bmse001170 6 22 bmse001170 6 23 bmse001170 6 24 bmse001170 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 102735.35 'absolute height' bmse001170 6 2 155571.98 'absolute height' bmse001170 6 3 137552.89 'absolute height' bmse001170 6 4 108459.04 'absolute height' bmse001170 6 5 127918.03 'absolute height' bmse001170 6 6 114977.81 'absolute height' bmse001170 6 7 126911.12 'absolute height' bmse001170 6 8 75018.44 'absolute height' bmse001170 6 9 89706.36 'absolute height' bmse001170 6 10 82037.77 'absolute height' bmse001170 6 11 86899.22 'absolute height' bmse001170 6 12 111515.62 'absolute height' bmse001170 6 13 85433.12 'absolute height' bmse001170 6 14 68652.84 'absolute height' bmse001170 6 15 109968.12 'absolute height' bmse001170 6 16 312795.39 'absolute height' bmse001170 6 17 74349.75 'absolute height' bmse001170 6 18 56473.47 'absolute height' bmse001170 6 19 91137.44 'absolute height' bmse001170 6 20 74398.81 'absolute height' bmse001170 6 21 49138.42 'absolute height' bmse001170 6 22 62464.28 'absolute height' bmse001170 6 23 408117.60 'absolute height' bmse001170 6 24 447290.43 'absolute height' bmse001170 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 71.1982 bmse001170 6 1 2 3.6422 bmse001170 6 2 1 51.4032 bmse001170 6 2 2 2.4767 bmse001170 6 3 1 50.1261 bmse001170 6 3 2 1.9959 bmse001170 6 4 1 50.2325 bmse001170 6 4 2 2.4038 bmse001170 6 5 1 50.1261 bmse001170 6 5 2 2.8191 bmse001170 6 6 1 42.6764 bmse001170 6 6 2 1.3403 bmse001170 6 7 1 36.3973 bmse001170 6 7 2 1.5661 bmse001170 6 8 1 36.5037 bmse001170 6 8 2 1.6536 bmse001170 6 9 1 36.5037 bmse001170 6 9 2 1.7774 bmse001170 6 10 1 34.3752 bmse001170 6 10 2 1.0125 bmse001170 6 11 1 33.7367 bmse001170 6 11 2 1.7264 bmse001170 6 12 1 34.3752 bmse001170 6 12 2 2.5277 bmse001170 6 13 1 33.8431 bmse001170 6 13 2 2.7316 bmse001170 6 14 1 31.1825 bmse001170 6 14 2 1.1801 bmse001170 6 15 1 31.2889 bmse001170 6 15 2 1.6900 bmse001170 6 16 1 27.8833 bmse001170 6 16 2 2.2509 bmse001170 6 17 1 27.3512 bmse001170 6 17 2 1.5880 bmse001170 6 18 1 27.3512 bmse001170 6 18 2 1.4277 bmse001170 6 19 1 26.6062 bmse001170 6 19 2 1.3039 bmse001170 6 20 1 26.6062 bmse001170 6 20 2 1.8939 bmse001170 6 21 1 23.3070 bmse001170 6 21 2 1.4132 bmse001170 6 22 1 23.2006 bmse001170 6 22 2 1.9376 bmse001170 6 23 1 23.0942 bmse001170 6 23 2 1.1436 bmse001170 6 24 1 16.0702 bmse001170 6 24 2 0.6556 bmse001170 6 stop_ save_