data_bmse001140 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001140 _Entry.Title ; 2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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/BMSE001140 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. . . bmse001140 2 Lawrence Clos L. J. II bmse001140 3 Christopher Stancic C. . . bmse001140 4 Mark Anderson M. E. . bmse001140 5 John Markley J. L. . bmse001140 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 bmse001140 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001140 spectral_peak_list 5 bmse001140 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001140 '1H chemical shifts' 20 bmse001140 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 . bmse001140 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001140 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001140 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001140 _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. bmse001140 1 2 Tanya Barrett T. . bmse001140 1 3 Dennis Benson D. A. bmse001140 1 4 Stephen Bryant S. H. bmse001140 1 5 Kathi Canese K. . bmse001140 1 6 Vyacheslav Chetvenin V. . bmse001140 1 7 Deanna Church D. M. bmse001140 1 8 Michael DiCuccio M. . bmse001140 1 9 Ron Edgar R. . bmse001140 1 10 Scott Federhen S. . bmse001140 1 11 Lewis Geer L. Y. bmse001140 1 13 Yuri Kapustin Y. . bmse001140 1 14 Oleg Khovayko O. . bmse001140 1 15 David Landsman D. . bmse001140 1 16 David Lipman D. J. bmse001140 1 17 Thomas Madden T. L. bmse001140 1 18 Donna Maglott D. R. bmse001140 1 19 James Ostell J. . bmse001140 1 20 Vadim Miller V. . bmse001140 1 21 Kim Pruitt K. D. bmse001140 1 22 Gregory Schuler G. D. bmse001140 1 23 Edwin Sequeira E. . bmse001140 1 24 Steven Sherry S. T. bmse001140 1 25 Karl Sirotkin K. . bmse001140 1 26 Alexandre Souvorov A. . bmse001140 1 27 Grigory Starchenko G. . bmse001140 1 28 Roman Tatusov R. L. bmse001140 1 29 Tatiana Tatusova T. A. bmse001140 1 30 Lukas Wagner L. . bmse001140 1 31 Eugene Yaschenko E. . bmse001140 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001140 _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 bmse001140 2 2 M Jofre M. F. . bmse001140 2 3 James Ellinger J. J. . bmse001140 2 4 William Westler W. M. . bmse001140 2 5 John Markley J. L. . bmse001140 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001140 _Assembly.ID 1 _Assembly.Name 2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 1 $entity_1 yes native no no bmse001140 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 BMET001140 O21 O bmse001140 1 2 1 1 1 1 BMET001140 O20 O bmse001140 1 3 1 1 1 1 BMET001140 O19 O bmse001140 1 4 1 1 1 1 BMET001140 C14 C bmse001140 1 5 1 1 1 1 BMET001140 C18 C bmse001140 1 6 1 1 1 1 BMET001140 C12 C bmse001140 1 7 1 1 1 1 BMET001140 C11 C bmse001140 1 8 1 1 1 1 BMET001140 C7 C bmse001140 1 9 1 1 1 1 BMET001140 C4 C bmse001140 1 10 1 1 1 1 BMET001140 C6 C bmse001140 1 11 1 1 1 1 BMET001140 C3 C bmse001140 1 12 1 1 1 1 BMET001140 C17 C bmse001140 1 13 1 1 1 1 BMET001140 C5 C bmse001140 1 14 1 1 1 1 BMET001140 C1 C bmse001140 1 15 1 1 1 1 BMET001140 C13 C bmse001140 1 16 1 1 1 1 BMET001140 C2 C bmse001140 1 17 1 1 1 1 BMET001140 C10 C bmse001140 1 18 1 1 1 1 BMET001140 C9 C bmse001140 1 19 1 1 1 1 BMET001140 C8 C bmse001140 1 20 1 1 1 1 BMET001140 C16 C bmse001140 1 21 1 1 1 1 BMET001140 C15 C bmse001140 1 22 1 1 1 1 BMET001140 H43 H bmse001140 1 23 1 1 1 1 BMET001140 H42 H bmse001140 1 24 1 1 1 1 BMET001140 H41 H bmse001140 1 25 1 1 1 1 BMET001140 H40 H bmse001140 1 26 1 1 1 1 BMET001140 H39 H bmse001140 1 27 1 1 1 1 BMET001140 H35 H bmse001140 1 28 1 1 1 1 BMET001140 H36 H bmse001140 1 29 1 1 1 1 BMET001140 H29 H bmse001140 1 30 1 1 1 1 BMET001140 H30 H bmse001140 1 31 1 1 1 1 BMET001140 H33 H bmse001140 1 32 1 1 1 1 BMET001140 H34 H bmse001140 1 33 1 1 1 1 BMET001140 H27 H bmse001140 1 34 1 1 1 1 BMET001140 H28 H bmse001140 1 35 1 1 1 1 BMET001140 H31 H bmse001140 1 36 1 1 1 1 BMET001140 H32 H bmse001140 1 37 1 1 1 1 BMET001140 H23 H bmse001140 1 38 1 1 1 1 BMET001140 H24 H bmse001140 1 39 1 1 1 1 BMET001140 H22 H bmse001140 1 40 1 1 1 1 BMET001140 H25 H bmse001140 1 41 1 1 1 1 BMET001140 H26 H bmse001140 1 42 1 1 1 1 BMET001140 H38 H bmse001140 1 43 1 1 1 1 BMET001140 H37 H bmse001140 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001140 _Entity.ID 1 _Entity.Name 2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-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 BMET001140 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 286.36548 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 BMET001140 $chem_comp_1 bmse001140 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 bmse001140 _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 bmse001140 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 bmse001140 _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' bmse001140 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 bmse001140 _Chem_comp.ID BMET001140 _Chem_comp.Provenance BMRB _Chem_comp.Name 2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001140 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 21 _Chem_comp.InChI_code InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C18H22O3 _Chem_comp.Formula_weight 286.36548 _Chem_comp.Formula_mono_iso_wt_nat 286.156894564001 _Chem_comp.Formula_mono_iso_wt_13C 304.217281648001 _Chem_comp.Formula_mono_iso_wt_15N 286.156894564001 _Chem_comp.Formula_mono_iso_wt_13C_15N 304.217281648001 _Chem_comp.Image_file_name bmse001140.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001140.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 2-Hydroxyestrone name bmse001140 BMET001140 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 CC12CCC3C(C1CCC2=O)CCC4=CC(=C(C=C34)O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001140 BMET001140 CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2=O SMILES_CANONICAL RDKit 2015.09.2 bmse001140 BMET001140 C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O SMILES_ISOMERIC RDKit 2015.09.2 bmse001140 BMET001140 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001140 BMET001140 ; InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 ; INCHI OpenBabel 2.3.2 bmse001140 BMET001140 ; InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 ; INCHI PUBCHEM_IUPAC na bmse001140 BMET001140 ; InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 ; INCHI RDKit 2015.09.2 bmse001140 BMET001140 O=C1C2(C)C(C3C(CC2)c2c(cc(O)c(O)c2)CC3)CC1 SMILES RDKit 2015.09.2 bmse001140 BMET001140 O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O SMILES OpenBabel 2.3.2 bmse001140 BMET001140 O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001140 BMET001140 SWINWPBPEKHUOD-JPVZDGGYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001140 BMET001140 SWINWPBPEKHUOD-JPVZDGGYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001140 BMET001140 SWINWPBPEKHUOD-JPVZDGGYSA-N INCHI_KEY RDKit 2015.09.2 bmse001140 BMET001140 InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 INCHI ALATIS 1.0 bmse001140 BMET001140 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 (8R,9S,13S,14S)-13-methyl-2,3-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001140 BMET001140 (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_CAS_NAME na na bmse001140 BMET001140 (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_NAME na na bmse001140 BMET001140 (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001140 BMET001140 (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001140 BMET001140 (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001140 BMET001140 2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001140 BMET001140 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 O21 O N 0 no 8.6524 2.4638 1 bmse001140 BMET001140 O20 O N 0 no 2.0185 0.2478 2 bmse001140 BMET001140 O19 O N 0 no 2.0024 -1.8438 3 bmse001140 BMET001140 C14 C S 0 no 7.3955 0.2085 4 bmse001140 BMET001140 C18 C S 0 no 7.3955 1.2085 5 bmse001140 BMET001140 C12 C R 0 no 6.5294 -0.2915 6 bmse001140 BMET001140 C11 C S 0 no 5.6634 0.2085 7 bmse001140 BMET001140 C7 C N 0 no 6.5294 1.7085 8 bmse001140 BMET001140 C4 C N 0 no 8.3417 -0.0962 9 bmse001140 BMET001140 C6 C N 0 no 5.6634 1.2085 10 bmse001140 BMET001140 C3 C N 0 no 6.5455 -1.333 11 bmse001140 BMET001140 C17 C N 0 no 8.3417 1.5133 12 bmse001140 BMET001140 C5 C N 0 no 8.9253 0.7085 13 bmse001140 BMET001140 C1 C N 0 no 7.3955 2.2085 14 bmse001140 BMET001140 C13 C N 0 yes 4.7534 -0.2983 15 bmse001140 BMET001140 C2 C N 0 no 5.6475 -1.8607 16 bmse001140 BMET001140 C10 C N 0 yes 4.7454 -1.3399 17 bmse001140 BMET001140 C9 C N 0 yes 3.8266 0.2658 18 bmse001140 BMET001140 C8 C N 0 yes 3.81 -1.8896 19 bmse001140 BMET001140 C16 C N 0 yes 2.8787 -0.2622 20 bmse001140 BMET001140 C15 C N 0 yes 2.8703 -1.3471 21 bmse001140 BMET001140 H43 H N 0 no 7.4854 -0.6367 22 bmse001140 BMET001140 H42 H N 0 no 7.2688 -0.7108 23 bmse001140 BMET001140 H41 H N 0 no 6.3995 0.6335 24 bmse001140 BMET001140 H40 H N 0 no 6.928 2.1835 25 bmse001140 BMET001140 H39 H N 0 no 6.1309 2.1835 26 bmse001140 BMET001140 H35 H N 0 no 8.0907 -0.6631 27 bmse001140 BMET001140 H36 H N 0 no 8.8791 -0.4054 28 bmse001140 BMET001140 H29 H N 0 no 5.4514 1.7912 29 bmse001140 BMET001140 H30 H N 0 no 5.0528 1.1009 30 bmse001140 BMET001140 H33 H N 0 no 6.7635 -1.9134 31 bmse001140 BMET001140 H34 H N 0 no 7.1546 -1.2175 32 bmse001140 BMET001140 H27 H N 0 no 9.3862 0.2938 33 bmse001140 BMET001140 H28 H N 0 no 9.3862 1.1233 34 bmse001140 BMET001140 H31 H N 0 no 8.0155 2.2085 35 bmse001140 BMET001140 H32 H N 0 no 7.3955 2.8285 36 bmse001140 BMET001140 H23 H N 0 no 6.7755 2.2085 37 bmse001140 BMET001140 H24 H N 0 no 5.2502 -2.3367 38 bmse001140 BMET001140 H22 H N 0 no 6.0484 -2.3336 39 bmse001140 BMET001140 H25 H N 0 no 3.8385 0.8857 40 bmse001140 BMET001140 H26 H N 0 no 3.8124 -2.5096 41 bmse001140 BMET001140 H38 H N 0 no 2.0257 0.8678 42 bmse001140 BMET001140 H37 H N 0 no 2.0 -2.4638 43 bmse001140 BMET001140 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 carbonyl DOUB O21 C17 no N 1 bmse001140 BMET001140 2 covalent SING O20 C16 no N 2 bmse001140 BMET001140 3 covalent SING O20 H38 no N 3 bmse001140 BMET001140 4 covalent SING O19 C15 no N 4 bmse001140 BMET001140 5 covalent SING O19 H37 no N 5 bmse001140 BMET001140 6 covalent SING C14 C18 no N 6 bmse001140 BMET001140 7 covalent SING C14 C12 no N 7 bmse001140 BMET001140 8 covalent SING C14 C4 no N 8 bmse001140 BMET001140 9 covalent SING C14 H43 no N 9 bmse001140 BMET001140 10 covalent SING C18 C7 no N 10 bmse001140 BMET001140 11 covalent SING C18 C17 no N 11 bmse001140 BMET001140 12 covalent SING C18 C1 no N 12 bmse001140 BMET001140 13 covalent SING C12 C11 no N 13 bmse001140 BMET001140 14 covalent SING C12 C3 no N 14 bmse001140 BMET001140 15 covalent SING C12 H42 no N 15 bmse001140 BMET001140 16 covalent SING C11 C6 no N 16 bmse001140 BMET001140 17 covalent SING C11 C13 no N 17 bmse001140 BMET001140 18 covalent SING C11 H41 no N 18 bmse001140 BMET001140 19 covalent SING C7 C6 no N 19 bmse001140 BMET001140 20 covalent SING C7 H40 no N 20 bmse001140 BMET001140 21 covalent SING C7 H39 no N 21 bmse001140 BMET001140 22 covalent SING C4 C5 no N 22 bmse001140 BMET001140 23 covalent SING C4 H35 no N 23 bmse001140 BMET001140 24 covalent SING C4 H36 no N 24 bmse001140 BMET001140 25 covalent SING C6 H29 no N 25 bmse001140 BMET001140 26 covalent SING C6 H30 no N 26 bmse001140 BMET001140 27 covalent SING C3 C2 no N 27 bmse001140 BMET001140 28 covalent SING C3 H33 no N 28 bmse001140 BMET001140 29 covalent SING C3 H34 no N 29 bmse001140 BMET001140 30 covalent SING C17 C5 no N 30 bmse001140 BMET001140 31 covalent SING C5 H27 no N 31 bmse001140 BMET001140 32 covalent SING C5 H28 no N 32 bmse001140 BMET001140 33 covalent SING C1 H31 no N 33 bmse001140 BMET001140 34 covalent SING C1 H32 no N 34 bmse001140 BMET001140 35 covalent SING C1 H23 no N 35 bmse001140 BMET001140 36 covalent AROM C13 C10 yes N 36 bmse001140 BMET001140 37 covalent AROM C13 C9 yes N 37 bmse001140 BMET001140 38 covalent SING C2 C10 no N 38 bmse001140 BMET001140 39 covalent SING C2 H24 no N 39 bmse001140 BMET001140 40 covalent SING C2 H22 no N 40 bmse001140 BMET001140 41 covalent AROM C10 C8 yes N 41 bmse001140 BMET001140 42 covalent AROM C9 C16 yes N 42 bmse001140 BMET001140 43 covalent SING C9 H25 no N 43 bmse001140 BMET001140 44 covalent AROM C8 C15 yes N 44 bmse001140 BMET001140 45 covalent SING C8 H26 no N 45 bmse001140 BMET001140 46 covalent AROM C16 C15 yes N 46 bmse001140 BMET001140 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_02997 . bmse001140 BMET001140 yes PubChem 440623 cid bmse001140 BMET001140 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 bmse001140 BMET001140 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001140 _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 2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 2-Hydroxyestrone 'H3006 Sigma' bmse001140 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001140 1 3 TMS . . . . . reference 0.05 % . . . bmse001140 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 bmse001140 _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 bmse001140 1 temperature 298 0.1 K bmse001140 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001140 _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 bmse001140 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001140 1 'data analysis' bmse001140 1 'peak picking' bmse001140 1 processing bmse001140 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001140 _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/ bmse001140 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001140 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001140 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 bmse001140 _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 bmse001140 _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 bmse001140 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001140 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' bmse001140 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001140 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001140 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001140 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001140 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001140 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001140 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001140 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001140 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001140 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001140 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001140 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001140 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001140 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001140 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001140 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001140 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001140 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001140 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001140 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001140 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001140 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001140 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001140 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 bmse001140 _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 bmse001140 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001140 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 bmse001140 _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 bmse001140 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001140 1 3 '1D 13C' 1 $sample_1 bmse001140 1 4 '1D DEPT90' 1 $sample_1 bmse001140 1 5 '1D DEPT135' 1 $sample_1 bmse001140 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001140 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001140 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001140 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001140 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 bmse001140 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 4 1 1 1 BMET001140 C14 C 13 49.4727 1 bmse001140 1 2 5 1 1 1 BMET001140 C18 C 13 47.3707 1 bmse001140 1 3 6 1 1 1 BMET001140 C12 C 13 37.7206 1 bmse001140 1 4 7 1 1 1 BMET001140 C11 C 13 43.4703 1 bmse001140 1 5 8 1 1 1 BMET001140 C7 C 13 31.3391 1 bmse001140 1 6 9 1 1 1 BMET001140 C4 C 13 21.1665 1 bmse001140 1 7 10 1 1 1 BMET001140 C6 C 13 25.7157 1 bmse001140 1 8 11 1 1 1 BMET001140 C3 C 13 26.4107 1 bmse001140 1 9 12 1 1 1 BMET001140 C17 C 13 219.8335 1 bmse001140 1 10 13 1 1 1 BMET001140 C5 C 13 35.3828 1 bmse001140 1 11 14 1 1 1 BMET001140 C1 C 13 13.5845 1 bmse001140 1 12 15 1 1 1 BMET001140 C13 C 13 126.3516 1 bmse001140 1 13 16 1 1 1 BMET001140 C2 C 13 28.1799 1 bmse001140 1 14 17 1 1 1 BMET001140 C10 C 13 129.9633 1 bmse001140 1 15 18 1 1 1 BMET001140 C9 C 13 112.2413 1 bmse001140 1 16 19 1 1 1 BMET001140 C8 C 13 115.4186 1 bmse001140 1 17 20 1 1 1 BMET001140 C16 C 13 143.0603 1 bmse001140 1 18 21 1 1 1 BMET001140 C15 C 13 143.0146 1 bmse001140 1 19 22 1 1 1 BMET001140 H43 H 1 1.4508 1 bmse001140 1 20 23 1 1 1 BMET001140 H42 H 1 1.4508 1 bmse001140 1 21 24 1 1 1 BMET001140 H41 H 1 2.0989 1 bmse001140 1 22 25 1 1 1 BMET001140 H40 H 1 1.35 2 bmse001140 1 23 26 1 1 1 BMET001140 H39 H 1 1.7389 2 bmse001140 1 24 27 1 1 1 BMET001140 H35 H 1 1.5444 2 bmse001140 1 25 28 1 1 1 BMET001140 H36 H 1 1.9405 2 bmse001140 1 26 29 1 1 1 BMET001140 H29 H 1 1.3536 2 bmse001140 1 27 30 1 1 1 BMET001140 H30 H 1 2.1853 2 bmse001140 1 28 31 1 1 1 BMET001140 H33 H 1 1.2888 2 bmse001140 1 29 32 1 1 1 BMET001140 H34 H 1 1.8829 2 bmse001140 1 30 33 1 1 1 BMET001140 H27 H 1 2.0485 2 bmse001140 1 31 34 1 1 1 BMET001140 H28 H 1 2.4265 2 bmse001140 1 32 35 1 1 1 BMET001140 H31 H 1 0.8244 1 bmse001140 1 33 36 1 1 1 BMET001140 H32 H 1 0.8244 1 bmse001140 1 34 37 1 1 1 BMET001140 H23 H 1 0.8244 1 bmse001140 1 35 38 1 1 1 BMET001140 H24 H 1 2.6353 1 bmse001140 1 36 39 1 1 1 BMET001140 H22 H 1 2.6353 1 bmse001140 1 37 40 1 1 1 BMET001140 H25 H 1 6.6244 1 bmse001140 1 38 41 1 1 1 BMET001140 H26 H 1 6.4166 1 bmse001140 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 bmse001140 _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 bmse001140 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 bmse001140 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 1 2 bmse001140 1 3 bmse001140 1 4 bmse001140 1 5 bmse001140 1 6 bmse001140 1 7 bmse001140 1 8 bmse001140 1 9 bmse001140 1 10 bmse001140 1 11 bmse001140 1 12 bmse001140 1 13 bmse001140 1 14 bmse001140 1 15 bmse001140 1 16 bmse001140 1 17 bmse001140 1 18 bmse001140 1 19 bmse001140 1 20 bmse001140 1 21 bmse001140 1 22 bmse001140 1 23 bmse001140 1 24 bmse001140 1 25 bmse001140 1 26 bmse001140 1 27 bmse001140 1 28 bmse001140 1 29 bmse001140 1 30 bmse001140 1 31 bmse001140 1 32 bmse001140 1 33 bmse001140 1 34 bmse001140 1 35 bmse001140 1 36 bmse001140 1 37 bmse001140 1 38 bmse001140 1 39 bmse001140 1 40 bmse001140 1 41 bmse001140 1 42 bmse001140 1 43 bmse001140 1 44 bmse001140 1 45 bmse001140 1 46 bmse001140 1 47 bmse001140 1 48 bmse001140 1 49 bmse001140 1 50 bmse001140 1 51 bmse001140 1 52 bmse001140 1 53 bmse001140 1 54 bmse001140 1 55 bmse001140 1 56 bmse001140 1 57 bmse001140 1 58 bmse001140 1 59 bmse001140 1 60 bmse001140 1 61 bmse001140 1 62 bmse001140 1 63 bmse001140 1 64 bmse001140 1 65 bmse001140 1 66 bmse001140 1 67 bmse001140 1 68 bmse001140 1 69 bmse001140 1 70 bmse001140 1 71 bmse001140 1 72 bmse001140 1 73 bmse001140 1 74 bmse001140 1 75 bmse001140 1 76 bmse001140 1 77 bmse001140 1 78 bmse001140 1 79 bmse001140 1 80 bmse001140 1 81 bmse001140 1 82 bmse001140 1 83 bmse001140 1 84 bmse001140 1 85 bmse001140 1 86 bmse001140 1 87 bmse001140 1 88 bmse001140 1 89 bmse001140 1 90 bmse001140 1 91 bmse001140 1 92 bmse001140 1 93 bmse001140 1 94 bmse001140 1 95 bmse001140 1 96 bmse001140 1 97 bmse001140 1 98 bmse001140 1 99 bmse001140 1 100 bmse001140 1 101 bmse001140 1 102 bmse001140 1 103 bmse001140 1 104 bmse001140 1 105 bmse001140 1 106 bmse001140 1 107 bmse001140 1 108 bmse001140 1 109 bmse001140 1 110 bmse001140 1 111 bmse001140 1 112 bmse001140 1 113 bmse001140 1 114 bmse001140 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 92.96 'relative height' bmse001140 1 2 2202.44 'relative height' bmse001140 1 3 79.29 'relative height' bmse001140 1 4 94.78 'relative height' bmse001140 1 5 11325.58 'relative height' bmse001140 1 6 78.80 'relative height' bmse001140 1 7 2072.06 'relative height' bmse001140 1 8 12345.21 'relative height' bmse001140 1 9 55.16 'relative height' bmse001140 1 10 623.74 'relative height' bmse001140 1 11 568.70 'relative height' bmse001140 1 12 120.01 'relative height' bmse001140 1 13 158.69 'relative height' bmse001140 1 14 -101.68 'relative height' bmse001140 1 15 118.43 'relative height' bmse001140 1 16 -95.44 'relative height' bmse001140 1 17 61.50 'relative height' bmse001140 1 18 75.63 'relative height' bmse001140 1 19 -150.59 'relative height' bmse001140 1 20 114.04 'relative height' bmse001140 1 21 1063.59 'relative height' bmse001140 1 22 1148.34 'relative height' bmse001140 1 23 1828.05 'relative height' bmse001140 1 24 750085.10 'relative height' bmse001140 1 25 596.09 'relative height' bmse001140 1 26 903.25 'relative height' bmse001140 1 27 428.40 'relative height' bmse001140 1 28 -227.66 'relative height' bmse001140 1 29 416.83 'relative height' bmse001140 1 30 425.00 'relative height' bmse001140 1 31 190.73 'relative height' bmse001140 1 32 151.78 'relative height' bmse001140 1 33 179.73 'relative height' bmse001140 1 34 -75.87 'relative height' bmse001140 1 35 177.96 'relative height' bmse001140 1 36 -181.85 'relative height' bmse001140 1 37 100.33 'relative height' bmse001140 1 38 -87.49 'relative height' bmse001140 1 39 203.84 'relative height' bmse001140 1 40 800.72 'relative height' bmse001140 1 41 677.94 'relative height' bmse001140 1 42 2032.90 'relative height' bmse001140 1 43 1688.36 'relative height' bmse001140 1 44 4571.34 'relative height' bmse001140 1 45 3429.98 'relative height' bmse001140 1 46 1020.77 'relative height' bmse001140 1 47 864.07 'relative height' bmse001140 1 48 13831.57 'relative height' bmse001140 1 49 17177.72 'relative height' bmse001140 1 50 12068.13 'relative height' bmse001140 1 51 2347.41 'relative height' bmse001140 1 52 2436.81 'relative height' bmse001140 1 53 725.02 'relative height' bmse001140 1 54 3073.65 'relative height' bmse001140 1 55 2752.63 'relative height' bmse001140 1 56 161.25 'relative height' bmse001140 1 57 1579.64 'relative height' bmse001140 1 58 2327.34 'relative height' bmse001140 1 59 2152.13 'relative height' bmse001140 1 60 1868.83 'relative height' bmse001140 1 61 902.91 'relative height' bmse001140 1 62 3107.08 'relative height' bmse001140 1 63 4095.93 'relative height' bmse001140 1 64 4392.23 'relative height' bmse001140 1 65 3400.21 'relative height' bmse001140 1 66 3128.94 'relative height' bmse001140 1 67 1862.93 'relative height' bmse001140 1 68 1281.62 'relative height' bmse001140 1 69 1352.14 'relative height' bmse001140 1 70 2191.67 'relative height' bmse001140 1 71 1222.35 'relative height' bmse001140 1 72 1373.35 'relative height' bmse001140 1 73 1711.68 'relative height' bmse001140 1 74 1671.49 'relative height' bmse001140 1 75 1951.34 'relative height' bmse001140 1 76 1653.91 'relative height' bmse001140 1 77 323.86 'relative height' bmse001140 1 78 2240.25 'relative height' bmse001140 1 79 2376.60 'relative height' bmse001140 1 80 3057.02 'relative height' bmse001140 1 81 2969.00 'relative height' bmse001140 1 82 365.91 'relative height' bmse001140 1 83 263.60 'relative height' bmse001140 1 84 654.79 'relative height' bmse001140 1 85 1019.76 'relative height' bmse001140 1 86 1052.67 'relative height' bmse001140 1 87 1163.33 'relative height' bmse001140 1 88 1286.61 'relative height' bmse001140 1 89 1944.19 'relative height' bmse001140 1 90 1286.26 'relative height' bmse001140 1 91 1288.79 'relative height' bmse001140 1 92 632.77 'relative height' bmse001140 1 93 894.20 'relative height' bmse001140 1 94 3758.48 'relative height' bmse001140 1 95 4065.63 'relative height' bmse001140 1 96 3050.72 'relative height' bmse001140 1 97 544.43 'relative height' bmse001140 1 98 879.38 'relative height' bmse001140 1 99 5705.31 'relative height' bmse001140 1 100 6790.20 'relative height' bmse001140 1 101 1618.68 'relative height' bmse001140 1 102 1757.18 'relative height' bmse001140 1 103 974.24 'relative height' bmse001140 1 104 1768.31 'relative height' bmse001140 1 105 1770.10 'relative height' bmse001140 1 106 1505.08 'relative height' bmse001140 1 107 1474.42 'relative height' bmse001140 1 108 745.24 'relative height' bmse001140 1 109 778.83 'relative height' bmse001140 1 110 100.40 'relative height' bmse001140 1 111 118.06 'relative height' bmse001140 1 112 238.11 'relative height' bmse001140 1 113 42395.29 'relative height' bmse001140 1 114 216.84 'relative height' bmse001140 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 7.3005 bmse001140 1 2 1 6.9412 bmse001140 1 3 1 6.7831 bmse001140 1 4 1 6.6710 bmse001140 1 5 1 6.6222 bmse001140 1 6 1 6.5804 bmse001140 1 7 1 6.4287 bmse001140 1 8 1 6.4100 bmse001140 1 9 1 6.2558 bmse001140 1 10 1 5.9104 bmse001140 1 11 1 5.8996 bmse001140 1 12 1 3.5023 bmse001140 1 13 1 3.4869 bmse001140 1 14 1 3.4803 bmse001140 1 15 1 3.4711 bmse001140 1 16 1 3.4666 bmse001140 1 17 1 3.4431 bmse001140 1 18 1 3.4315 bmse001140 1 19 1 3.4288 bmse001140 1 20 1 3.4177 bmse001140 1 21 1 3.4048 bmse001140 1 22 1 3.3992 bmse001140 1 23 1 3.3922 bmse001140 1 24 1 3.3712 bmse001140 1 25 1 3.3527 bmse001140 1 26 1 3.3468 bmse001140 1 27 1 3.3408 bmse001140 1 28 1 3.3387 bmse001140 1 29 1 3.3298 bmse001140 1 30 1 3.3208 bmse001140 1 31 1 3.3042 bmse001140 1 32 1 3.2895 bmse001140 1 33 1 3.2758 bmse001140 1 34 1 3.2714 bmse001140 1 35 1 3.2622 bmse001140 1 36 1 3.2556 bmse001140 1 37 1 3.2528 bmse001140 1 38 1 3.2401 bmse001140 1 39 1 2.7375 bmse001140 1 40 1 2.7126 bmse001140 1 41 1 2.7020 bmse001140 1 42 1 2.6790 bmse001140 1 43 1 2.6677 bmse001140 1 44 1 2.6452 bmse001140 1 45 1 2.6363 bmse001140 1 46 1 2.6130 bmse001140 1 47 1 2.6029 bmse001140 1 48 1 2.5073 bmse001140 1 49 1 2.5041 bmse001140 1 50 1 2.5009 bmse001140 1 51 1 2.4531 bmse001140 1 52 1 2.4363 bmse001140 1 53 1 2.4242 bmse001140 1 54 1 2.4152 bmse001140 1 55 1 2.3984 bmse001140 1 56 1 2.3649 bmse001140 1 57 1 2.2011 bmse001140 1 58 1 2.1935 bmse001140 1 59 1 2.1826 bmse001140 1 60 1 2.1682 bmse001140 1 61 1 2.1497 bmse001140 1 62 1 2.0928 bmse001140 1 63 1 2.0866 bmse001140 1 64 1 2.0750 bmse001140 1 65 1 2.0565 bmse001140 1 66 1 2.0370 bmse001140 1 67 1 2.0192 bmse001140 1 68 1 1.9618 bmse001140 1 69 1 1.9535 bmse001140 1 70 1 1.9381 bmse001140 1 71 1 1.9214 bmse001140 1 72 1 1.9101 bmse001140 1 73 1 1.9015 bmse001140 1 74 1 1.8909 bmse001140 1 75 1 1.8768 bmse001140 1 76 1 1.8658 bmse001140 1 77 1 1.7700 bmse001140 1 78 1 1.7505 bmse001140 1 79 1 1.7457 bmse001140 1 80 1 1.7327 bmse001140 1 81 1 1.7286 bmse001140 1 82 1 1.7056 bmse001140 1 83 1 1.6214 bmse001140 1 84 1 1.6042 bmse001140 1 85 1 1.5874 bmse001140 1 86 1 1.5747 bmse001140 1 87 1 1.5697 bmse001140 1 88 1 1.5633 bmse001140 1 89 1 1.5454 bmse001140 1 90 1 1.5268 bmse001140 1 91 1 1.5216 bmse001140 1 92 1 1.5042 bmse001140 1 93 1 1.4824 bmse001140 1 94 1 1.4613 bmse001140 1 95 1 1.4527 bmse001140 1 96 1 1.4369 bmse001140 1 97 1 1.4152 bmse001140 1 98 1 1.3857 bmse001140 1 99 1 1.3600 bmse001140 1 100 1 1.3423 bmse001140 1 101 1 1.3258 bmse001140 1 102 1 1.3206 bmse001140 1 103 1 1.3065 bmse001140 1 104 1 1.2952 bmse001140 1 105 1 1.2827 bmse001140 1 106 1 1.2715 bmse001140 1 107 1 1.2588 bmse001140 1 108 1 1.2480 bmse001140 1 109 1 1.2339 bmse001140 1 110 1 1.0218 bmse001140 1 111 1 0.9562 bmse001140 1 112 1 0.9449 bmse001140 1 113 1 0.8194 bmse001140 1 114 1 0.6899 bmse001140 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 bmse001140 _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 bmse001140 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 bmse001140 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 3 2 bmse001140 3 3 bmse001140 3 4 bmse001140 3 5 bmse001140 3 6 bmse001140 3 7 bmse001140 3 8 bmse001140 3 9 bmse001140 3 10 bmse001140 3 11 bmse001140 3 12 bmse001140 3 13 bmse001140 3 14 bmse001140 3 15 bmse001140 3 16 bmse001140 3 17 bmse001140 3 18 bmse001140 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 0.27 'relative height' bmse001140 3 2 0.24 'relative height' bmse001140 3 3 0.30 'relative height' bmse001140 3 4 0.23 'relative height' bmse001140 3 5 0.28 'relative height' bmse001140 3 6 0.30 'relative height' bmse001140 3 7 0.29 'relative height' bmse001140 3 8 0.30 'relative height' bmse001140 3 9 0.35 'relative height' bmse001140 3 10 0.35 'relative height' bmse001140 3 11 0.29 'relative height' bmse001140 3 12 0.22 'relative height' bmse001140 3 13 0.22 'relative height' bmse001140 3 14 0.21 'relative height' bmse001140 3 15 0.20 'relative height' bmse001140 3 16 0.20 'relative height' bmse001140 3 17 0.23 'relative height' bmse001140 3 18 0.47 'relative height' bmse001140 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 1 219.8335 bmse001140 3 2 1 143.0603 bmse001140 3 3 1 143.0146 bmse001140 3 4 1 129.9633 bmse001140 3 5 1 126.3516 bmse001140 3 6 1 115.5773 bmse001140 3 7 1 112.4886 bmse001140 3 8 1 49.5945 bmse001140 3 9 1 47.3707 bmse001140 3 10 1 43.5386 bmse001140 3 11 1 37.9452 bmse001140 3 12 1 35.4134 bmse001140 3 13 1 31.4119 bmse001140 3 14 1 28.3006 bmse001140 3 15 1 26.4141 bmse001140 3 16 1 25.7176 bmse001140 3 17 1 21.1555 bmse001140 3 18 1 13.5441 bmse001140 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 12 219.8335 1 9 1 1 1 BMET001140 C17 bmse001140 3 10 1 7 43.5386 1 4 1 1 1 BMET001140 C11 bmse001140 3 11 1 6 37.9452 1 3 1 1 1 BMET001140 C12 bmse001140 3 12 1 13 35.4134 1 10 1 1 1 BMET001140 C5 bmse001140 3 13 1 8 31.4119 1 5 1 1 1 BMET001140 C7 bmse001140 3 14 1 16 28.3006 1 13 1 1 1 BMET001140 C2 bmse001140 3 15 1 11 26.4141 1 8 1 1 1 BMET001140 C3 bmse001140 3 16 1 10 25.7176 1 7 1 1 1 BMET001140 C6 bmse001140 3 17 1 9 21.1555 1 6 1 1 1 BMET001140 C4 bmse001140 3 18 1 14 13.5441 1 11 1 1 1 BMET001140 C1 bmse001140 3 2 1 20 143.0603 1 17 1 1 1 BMET001140 C16 bmse001140 3 3 1 21 143.0146 1 18 1 1 1 BMET001140 C15 bmse001140 3 4 1 17 129.9633 1 14 1 1 1 BMET001140 C10 bmse001140 3 5 1 15 126.3516 1 12 1 1 1 BMET001140 C13 bmse001140 3 6 1 19 115.5773 1 16 1 1 1 BMET001140 C8 bmse001140 3 7 1 18 112.4886 1 15 1 1 1 BMET001140 C9 bmse001140 3 8 1 4 49.5945 1 1 1 1 1 BMET001140 C14 bmse001140 3 9 1 5 47.3707 1 2 1 1 1 BMET001140 C18 bmse001140 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 bmse001140 _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 bmse001140 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 bmse001140 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 4 2 bmse001140 4 3 bmse001140 4 4 bmse001140 4 5 bmse001140 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 11.68 'relative height' bmse001140 4 2 15.00 'relative height' bmse001140 4 3 11.66 'relative height' bmse001140 4 4 10.82 'relative height' bmse001140 4 5 12.62 'relative height' bmse001140 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 1 115.5385 bmse001140 4 2 1 112.4503 bmse001140 4 3 1 49.5571 bmse001140 4 4 1 43.4992 bmse001140 4 5 1 37.9021 bmse001140 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 bmse001140 _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 bmse001140 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 bmse001140 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 5 2 bmse001140 5 3 bmse001140 5 4 bmse001140 5 5 bmse001140 5 6 bmse001140 5 7 bmse001140 5 8 bmse001140 5 9 bmse001140 5 10 bmse001140 5 11 bmse001140 5 12 bmse001140 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 8.45 'relative height' bmse001140 5 2 8.74 'relative height' bmse001140 5 3 7.92 'relative height' bmse001140 5 4 7.27 'relative height' bmse001140 5 5 7.33 'relative height' bmse001140 5 6 -6.36 'relative height' bmse001140 5 7 -6.09 'relative height' bmse001140 5 8 -7.20 'relative height' bmse001140 5 9 -6.24 'relative height' bmse001140 5 10 -5.09 'relative height' bmse001140 5 11 -6.13 'relative height' bmse001140 5 12 15.00 'relative height' bmse001140 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 1 115.5368 bmse001140 5 2 1 112.4495 bmse001140 5 3 1 49.5577 bmse001140 5 4 1 43.5011 bmse001140 5 5 1 37.9031 bmse001140 5 6 1 35.3743 bmse001140 5 7 1 31.3706 bmse001140 5 8 1 28.2612 bmse001140 5 9 1 26.3759 bmse001140 5 10 1 25.6799 bmse001140 5 11 1 21.1164 bmse001140 5 12 1 13.5055 bmse001140 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 bmse001140 _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 bmse001140 6 2 H 1 'Full H' 12.99 ppm bmse001140 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 bmse001140 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001140 6 2 bmse001140 6 3 bmse001140 6 4 bmse001140 6 5 bmse001140 6 6 bmse001140 6 7 bmse001140 6 8 bmse001140 6 9 bmse001140 6 10 bmse001140 6 11 bmse001140 6 12 bmse001140 6 13 bmse001140 6 14 bmse001140 6 15 bmse001140 6 16 bmse001140 6 17 bmse001140 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 35539.97 'absolute height' bmse001140 6 2 47595.19 'absolute height' bmse001140 6 3 16093.83 'absolute height' bmse001140 6 4 18000.67 'absolute height' bmse001140 6 5 16607.07 'absolute height' bmse001140 6 6 12365.52 'absolute height' bmse001140 6 7 14318.69 'absolute height' bmse001140 6 8 20193.08 'absolute height' bmse001140 6 9 23075.06 'absolute height' bmse001140 6 10 23628.77 'absolute height' bmse001140 6 11 10100.23 'absolute height' bmse001140 6 12 16087.54 'absolute height' bmse001140 6 13 11334.65 'absolute height' bmse001140 6 14 14496.34 'absolute height' bmse001140 6 15 9805.64 'absolute height' bmse001140 6 16 12269.46 'absolute height' bmse001140 6 17 58843.33 'absolute height' bmse001140 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 1 112.2413 bmse001140 6 1 2 6.6244 bmse001140 6 2 1 115.4186 bmse001140 6 2 2 6.4166 bmse001140 6 3 1 49.4727 bmse001140 6 3 2 1.4508 bmse001140 6 4 1 43.4703 bmse001140 6 4 2 2.0989 bmse001140 6 5 1 37.7206 bmse001140 6 5 2 1.4508 bmse001140 6 6 1 35.3828 bmse001140 6 6 2 2.0485 bmse001140 6 7 1 35.3828 bmse001140 6 7 2 2.4265 bmse001140 6 8 1 31.3391 bmse001140 6 8 2 1.3500 bmse001140 6 9 1 31.2759 bmse001140 6 9 2 1.7389 bmse001140 6 10 1 28.1799 bmse001140 6 10 2 2.6353 bmse001140 6 11 1 26.3476 bmse001140 6 11 2 1.2888 bmse001140 6 12 1 26.4107 bmse001140 6 12 2 1.8829 bmse001140 6 13 1 25.7157 bmse001140 6 13 2 1.3536 bmse001140 6 14 1 25.7157 bmse001140 6 14 2 2.1853 bmse001140 6 15 1 21.1033 bmse001140 6 15 2 1.5444 bmse001140 6 16 1 21.1665 bmse001140 6 16 2 1.9405 bmse001140 6 17 1 13.5845 bmse001140 6 17 2 0.8244 bmse001140 6 stop_ save_