data_bmse001149 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001149 _Entry.Title ; 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol ; _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/BMSE001149 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. . . bmse001149 2 Lawrence Clos L. J. II bmse001149 3 Christopher Stancic C. . . bmse001149 4 Mark Anderson M. E. . bmse001149 5 John Markley J. L. . bmse001149 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 bmse001149 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001149 spectral_peak_list 5 bmse001149 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse001149 '1H chemical shifts' 25 bmse001149 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 . bmse001149 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001149 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001149 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001149 _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. bmse001149 1 2 Tanya Barrett T. . bmse001149 1 3 Dennis Benson D. A. bmse001149 1 4 Stephen Bryant S. H. bmse001149 1 5 Kathi Canese K. . bmse001149 1 6 Vyacheslav Chetvenin V. . bmse001149 1 7 Deanna Church D. M. bmse001149 1 8 Michael DiCuccio M. . bmse001149 1 9 Ron Edgar R. . bmse001149 1 10 Scott Federhen S. . bmse001149 1 11 Lewis Geer L. Y. bmse001149 1 13 Yuri Kapustin Y. . bmse001149 1 14 Oleg Khovayko O. . bmse001149 1 15 David Landsman D. . bmse001149 1 16 David Lipman D. J. bmse001149 1 17 Thomas Madden T. L. bmse001149 1 18 Donna Maglott D. R. bmse001149 1 19 James Ostell J. . bmse001149 1 20 Vadim Miller V. . bmse001149 1 21 Kim Pruitt K. D. bmse001149 1 22 Gregory Schuler G. D. bmse001149 1 23 Edwin Sequeira E. . bmse001149 1 24 Steven Sherry S. T. bmse001149 1 25 Karl Sirotkin K. . bmse001149 1 26 Alexandre Souvorov A. . bmse001149 1 27 Grigory Starchenko G. . bmse001149 1 28 Roman Tatusov R. L. bmse001149 1 29 Tatiana Tatusova T. A. bmse001149 1 30 Lukas Wagner L. . bmse001149 1 31 Eugene Yaschenko E. . bmse001149 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001149 _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 bmse001149 2 2 M Jofre M. F. . bmse001149 2 3 James Ellinger J. J. . bmse001149 2 4 William Westler W. M. . bmse001149 2 5 John Markley J. L. . bmse001149 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001149 _Assembly.ID 1 _Assembly.Name 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol _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-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 1 $entity_1 yes native no no bmse001149 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 BMET001149 O22 O bmse001149 1 2 1 1 1 1 BMET001149 O23 O bmse001149 1 3 1 1 1 1 BMET001149 C20 C bmse001149 1 4 1 1 1 1 BMET001149 C19 C bmse001149 1 5 1 1 1 1 BMET001149 C18 C bmse001149 1 6 1 1 1 1 BMET001149 C21 C bmse001149 1 7 1 1 1 1 BMET001149 C17 C bmse001149 1 8 1 1 1 1 BMET001149 C11 C bmse001149 1 9 1 1 1 1 BMET001149 C10 C bmse001149 1 10 1 1 1 1 BMET001149 C9 C bmse001149 1 11 1 1 1 1 BMET001149 C12 C bmse001149 1 12 1 1 1 1 BMET001149 C7 C bmse001149 1 13 1 1 1 1 BMET001149 C2 C bmse001149 1 14 1 1 1 1 BMET001149 C16 C bmse001149 1 15 1 1 1 1 BMET001149 C5 C bmse001149 1 16 1 1 1 1 BMET001149 C14 C bmse001149 1 17 1 1 1 1 BMET001149 C4 C bmse001149 1 18 1 1 1 1 BMET001149 C8 C bmse001149 1 19 1 1 1 1 BMET001149 C13 C bmse001149 1 20 1 1 1 1 BMET001149 C6 C bmse001149 1 21 1 1 1 1 BMET001149 C15 C bmse001149 1 22 1 1 1 1 BMET001149 C1 C bmse001149 1 23 1 1 1 1 BMET001149 C3 C bmse001149 1 24 1 1 1 1 BMET001149 H49 H bmse001149 1 25 1 1 1 1 BMET001149 H48 H bmse001149 1 26 1 1 1 1 BMET001149 H47 H bmse001149 1 27 1 1 1 1 BMET001149 H46 H bmse001149 1 28 1 1 1 1 BMET001149 H41 H bmse001149 1 29 1 1 1 1 BMET001149 H42 H bmse001149 1 30 1 1 1 1 BMET001149 H39 H bmse001149 1 31 1 1 1 1 BMET001149 H40 H bmse001149 1 32 1 1 1 1 BMET001149 H37 H bmse001149 1 33 1 1 1 1 BMET001149 H38 H bmse001149 1 34 1 1 1 1 BMET001149 H43 H bmse001149 1 35 1 1 1 1 BMET001149 H44 H bmse001149 1 36 1 1 1 1 BMET001149 H34 H bmse001149 1 37 1 1 1 1 BMET001149 H35 H bmse001149 1 38 1 1 1 1 BMET001149 H26 H bmse001149 1 39 1 1 1 1 BMET001149 H25 H bmse001149 1 40 1 1 1 1 BMET001149 H27 H bmse001149 1 41 1 1 1 1 BMET001149 H31 H bmse001149 1 42 1 1 1 1 BMET001149 H32 H bmse001149 1 43 1 1 1 1 BMET001149 H36 H bmse001149 1 44 1 1 1 1 BMET001149 H45 H bmse001149 1 45 1 1 1 1 BMET001149 H33 H bmse001149 1 46 1 1 1 1 BMET001149 H24 H bmse001149 1 47 1 1 1 1 BMET001149 H28 H bmse001149 1 48 1 1 1 1 BMET001149 H30 H bmse001149 1 49 1 1 1 1 BMET001149 H29 H bmse001149 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001149 _Entity.ID 1 _Entity.Name 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol _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 BMET001149 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 310.42994 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 BMET001149 $chem_comp_1 bmse001149 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 bmse001149 _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 bmse001149 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 bmse001149 _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' bmse001149 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 bmse001149 _Chem_comp.ID BMET001149 _Chem_comp.Provenance BMRB _Chem_comp.Name 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001149 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 23 _Chem_comp.InChI_code InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C21H26O2 _Chem_comp.Formula_weight 310.42994 _Chem_comp.Formula_mono_iso_wt_nat 310.193280072001 _Chem_comp.Formula_mono_iso_wt_13C 331.263731670001 _Chem_comp.Formula_mono_iso_wt_15N 310.193280072001 _Chem_comp.Formula_mono_iso_wt_13C_15N 331.263731670001 _Chem_comp.Image_file_name bmse001149.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001149.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 Mestranol name bmse001149 BMET001149 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 'C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C' SMILES_CANONICAL RDKit 2015.09.2 bmse001149 BMET001149 'C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC' SMILES OpenBabel 2.3.2 bmse001149 BMET001149 'C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC' SMILES_CANONICAL OpenBabel 2.3.2 bmse001149 BMET001149 'C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C' SMILES_ISOMERIC RDKit 2015.09.2 bmse001149 BMET001149 'CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC' SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001149 BMET001149 'C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC' SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001149 BMET001149 IMSSROKUHAOUJS-MJCUULBUSA-N INCHI_KEY OpenBabel 2.3.2 bmse001149 BMET001149 IMSSROKUHAOUJS-MJCUULBUSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001149 BMET001149 IMSSROKUHAOUJS-MJCUULBUSA-N INCHI_KEY RDKit 2015.09.2 bmse001149 BMET001149 ; InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001149 BMET001149 ; InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001149 BMET001149 ; InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 ; INCHI RDKit 2015.09.2 bmse001149 BMET001149 'OC1(C#C)C2(C)C(C3C(CC2)c2c(cc(OC)cc2)CC3)CC1' SMILES RDKit 2015.09.2 bmse001149 BMET001149 InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 INCHI ALATIS 1.0 bmse001149 BMET001149 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,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol PUBCHEM_IUPAC_CAS_NAME na na bmse001149 BMET001149 (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol PUBCHEM_IUPAC_NAME na na bmse001149 BMET001149 (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001149 BMET001149 (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001149 BMET001149 (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001149 BMET001149 (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001149 BMET001149 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001149 BMET001149 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 O22 O N 0 no 8.896 1.8849 1 bmse001149 BMET001149 O23 O N 0 no 2.8641 -2.4238 2 bmse001149 BMET001149 C20 C S 0 no 8.2572 0.6286 3 bmse001149 BMET001149 C19 C S 0 no 8.2572 -0.3714 4 bmse001149 BMET001149 C18 C R 0 no 7.3912 -0.8714 5 bmse001149 BMET001149 C21 C S 0 no 9.2034 0.9333 6 bmse001149 BMET001149 C17 C S 0 no 6.5251 -0.3714 7 bmse001149 BMET001149 C11 C N 0 no 7.3912 1.1286 8 bmse001149 BMET001149 C10 C N 0 no 9.2034 -0.6762 9 bmse001149 BMET001149 C9 C N 0 no 6.5251 0.6286 10 bmse001149 BMET001149 C12 C N 0 no 9.787 0.1286 11 bmse001149 BMET001149 C7 C N 0 no 7.4072 -1.913 12 bmse001149 BMET001149 C2 C N 0 no 8.2572 1.6286 13 bmse001149 BMET001149 C16 C N 0 yes 5.6151 -0.8783 14 bmse001149 BMET001149 C5 C N 0 no 6.5092 -2.4407 15 bmse001149 BMET001149 C14 C N 0 yes 5.6071 -1.9199 16 bmse001149 BMET001149 C4 C N 0 no 10.0134 1.5197 17 bmse001149 BMET001149 C8 C N 0 yes 4.6883 -0.3142 18 bmse001149 BMET001149 C13 C N 0 yes 4.6717 -2.4696 19 bmse001149 BMET001149 C6 C N 0 yes 3.7404 -0.8422 20 bmse001149 BMET001149 C15 C N 0 yes 3.732 -1.9271 21 bmse001149 BMET001149 C1 C N 0 no 10.8235 2.1061 22 bmse001149 BMET001149 C3 C N 0 no 2.0 -1.9204 23 bmse001149 BMET001149 H49 H N 0 no 8.3471 -1.2167 24 bmse001149 BMET001149 H48 H N 0 no 8.1305 -1.2908 25 bmse001149 BMET001149 H47 H N 0 no 7.2612 0.0536 26 bmse001149 BMET001149 H46 H N 0 no 7.7897 1.6035 27 bmse001149 BMET001149 H41 H N 0 no 6.9926 1.6035 28 bmse001149 BMET001149 H42 H N 0 no 8.9524 -1.2431 29 bmse001149 BMET001149 H39 H N 0 no 9.7408 -0.9854 30 bmse001149 BMET001149 H40 H N 0 no 6.3131 1.2112 31 bmse001149 BMET001149 H37 H N 0 no 5.9145 0.5209 32 bmse001149 BMET001149 H38 H N 0 no 10.2479 -0.2862 33 bmse001149 BMET001149 H43 H N 0 no 10.2479 0.5433 34 bmse001149 BMET001149 H44 H N 0 no 7.6252 -2.4934 35 bmse001149 BMET001149 H34 H N 0 no 8.0164 -1.7974 36 bmse001149 BMET001149 H35 H N 0 no 8.8772 1.6286 37 bmse001149 BMET001149 H26 H N 0 no 8.2572 2.2486 38 bmse001149 BMET001149 H25 H N 0 no 7.6372 1.6286 39 bmse001149 BMET001149 H27 H N 0 no 6.1119 -2.9167 40 bmse001149 BMET001149 H31 H N 0 no 6.9101 -2.9136 41 bmse001149 BMET001149 H32 H N 0 no 9.3117 2.3449 42 bmse001149 BMET001149 H36 H N 0 no 4.7002 0.3057 43 bmse001149 BMET001149 H45 H N 0 no 4.6741 -3.0896 44 bmse001149 BMET001149 H33 H N 0 no 3.2071 -0.526 45 bmse001149 BMET001149 H24 H N 0 no 11.3257 2.4696 46 bmse001149 BMET001149 H28 H N 0 no 2.3121 -1.3847 47 bmse001149 BMET001149 H30 H N 0 no 1.4643 -1.6084 48 bmse001149 BMET001149 H29 H N 0 no 1.6879 -2.4562 49 bmse001149 BMET001149 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 C21 O22 no N 1 bmse001149 BMET001149 2 covalent SING O22 H32 no N 2 bmse001149 BMET001149 3 covalent SING O23 C15 no N 3 bmse001149 BMET001149 4 covalent SING O23 C3 no N 4 bmse001149 BMET001149 5 covalent SING C20 C19 no N 5 bmse001149 BMET001149 6 covalent SING C20 C21 no N 6 bmse001149 BMET001149 7 covalent SING C20 C11 no N 7 bmse001149 BMET001149 8 covalent SING C20 C2 no N 8 bmse001149 BMET001149 9 covalent SING C19 C18 no N 9 bmse001149 BMET001149 10 covalent SING C19 C10 no N 10 bmse001149 BMET001149 11 covalent SING C19 H49 no N 11 bmse001149 BMET001149 12 covalent SING C18 C17 no N 12 bmse001149 BMET001149 13 covalent SING C18 C7 no N 13 bmse001149 BMET001149 14 covalent SING C18 H48 no N 14 bmse001149 BMET001149 15 covalent SING C21 C12 no N 15 bmse001149 BMET001149 16 covalent SING C21 C4 no N 16 bmse001149 BMET001149 17 covalent SING C17 C9 no N 17 bmse001149 BMET001149 18 covalent SING C17 C16 no N 18 bmse001149 BMET001149 19 covalent SING C17 H47 no N 19 bmse001149 BMET001149 20 covalent SING C11 C9 no N 20 bmse001149 BMET001149 21 covalent SING C11 H46 no N 21 bmse001149 BMET001149 22 covalent SING C11 H41 no N 22 bmse001149 BMET001149 23 covalent SING C10 C12 no N 23 bmse001149 BMET001149 24 covalent SING C10 H42 no N 24 bmse001149 BMET001149 25 covalent SING C10 H39 no N 25 bmse001149 BMET001149 26 covalent SING C9 H40 no N 26 bmse001149 BMET001149 27 covalent SING C9 H37 no N 27 bmse001149 BMET001149 28 covalent SING C12 H38 no N 28 bmse001149 BMET001149 29 covalent SING C12 H43 no N 29 bmse001149 BMET001149 30 covalent SING C7 C5 no N 30 bmse001149 BMET001149 31 covalent SING C7 H44 no N 31 bmse001149 BMET001149 32 covalent SING C7 H34 no N 32 bmse001149 BMET001149 33 covalent SING C2 H35 no N 33 bmse001149 BMET001149 34 covalent SING C2 H26 no N 34 bmse001149 BMET001149 35 covalent SING C2 H25 no N 35 bmse001149 BMET001149 36 covalent AROM C16 C14 yes N 36 bmse001149 BMET001149 37 covalent AROM C16 C8 yes N 37 bmse001149 BMET001149 38 covalent SING C5 C14 no N 38 bmse001149 BMET001149 39 covalent SING C5 H27 no N 39 bmse001149 BMET001149 40 covalent SING C5 H31 no N 40 bmse001149 BMET001149 41 covalent AROM C14 C13 yes N 41 bmse001149 BMET001149 42 covalent TRIP C4 C1 no N 42 bmse001149 BMET001149 43 covalent AROM C8 C6 yes N 43 bmse001149 BMET001149 44 covalent SING C8 H36 no N 44 bmse001149 BMET001149 45 covalent AROM C13 C15 yes N 45 bmse001149 BMET001149 46 covalent SING C13 H45 no N 46 bmse001149 BMET001149 47 covalent AROM C6 C15 yes N 47 bmse001149 BMET001149 48 covalent SING C6 H33 no N 48 bmse001149 BMET001149 49 covalent SING C1 H24 no N 49 bmse001149 BMET001149 50 covalent SING C3 H28 no N 50 bmse001149 BMET001149 51 covalent SING C3 H30 no N 51 bmse001149 BMET001149 52 covalent SING C3 H29 no N 52 bmse001149 BMET001149 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_04577 . bmse001149 BMET001149 yes PubChem 6291 cid bmse001149 BMET001149 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 bmse001149 BMET001149 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001149 _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-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Mestranol '855871 Aldrich' bmse001149 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001149 1 3 TMS . . . . . reference 0.05 % . . . bmse001149 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 bmse001149 _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 bmse001149 1 temperature 298 0.1 K bmse001149 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001149 _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 bmse001149 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001149 1 'data analysis' bmse001149 1 'peak picking' bmse001149 1 processing bmse001149 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001149 _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/ bmse001149 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001149 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001149 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 bmse001149 _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 bmse001149 _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 bmse001149 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001149 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' bmse001149 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001149 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001149 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001149 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001149 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001149 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001149 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001149 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001149 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001149 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001149 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001149 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001149 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001149 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001149 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001149 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001149 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001149 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001149 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001149 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001149 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001149 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001149 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001149 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 bmse001149 _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 bmse001149 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001149 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 bmse001149 _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 bmse001149 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001149 1 3 '1D 13C' 1 $sample_1 bmse001149 1 4 '1D DEPT90' 1 $sample_1 bmse001149 1 5 '1D DEPT135' 1 $sample_1 bmse001149 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001149 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001149 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001149 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001149 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 bmse001149 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 3 1 1 1 BMET001149 C20 C 13 47.1006 1 bmse001149 1 2 4 1 1 1 BMET001149 C19 C 13 49.5 1 bmse001149 1 3 5 1 1 1 BMET001149 C18 C 13 39.2402 1 bmse001149 1 4 6 1 1 1 BMET001149 C21 C 13 79.873 1 bmse001149 1 5 7 1 1 1 BMET001149 C17 C 13 43.3708 1 bmse001149 1 6 8 1 1 1 BMET001149 C11 C 13 32.6572 1 bmse001149 1 7 9 1 1 1 BMET001149 C10 C 13 22.8471 1 bmse001149 1 8 10 1 1 1 BMET001149 C9 C 13 27.3649 1 bmse001149 1 9 11 1 1 1 BMET001149 C12 C 13 38.853 1 bmse001149 1 10 12 1 1 1 BMET001149 C7 C 13 29.8174 1 bmse001149 1 11 13 1 1 1 BMET001149 C2 C 13 12.7144 1 bmse001149 1 12 14 1 1 1 BMET001149 C16 C 13 137.952 1 bmse001149 1 13 15 1 1 1 BMET001149 C5 C 13 26.3968 1 bmse001149 1 14 16 1 1 1 BMET001149 C14 C 13 132.4961 1 bmse001149 1 15 17 1 1 1 BMET001149 C4 C 13 87.4732 1 bmse001149 1 16 18 1 1 1 BMET001149 C8 C 13 126.3681 1 bmse001149 1 17 19 1 1 1 BMET001149 C13 C 13 113.7434 1 bmse001149 1 18 20 1 1 1 BMET001149 C6 C 13 111.4599 1 bmse001149 1 19 21 1 1 1 BMET001149 C15 C 13 157.3843 1 bmse001149 1 20 22 1 1 1 BMET001149 C1 C 13 74.25 1 bmse001149 1 21 23 1 1 1 BMET001149 C3 C 13 55.1871 1 bmse001149 1 22 24 1 1 1 BMET001149 H49 H 1 1.7042 1 bmse001149 1 23 25 1 1 1 BMET001149 H48 H 1 1.4265 1 bmse001149 1 24 26 1 1 1 BMET001149 H47 H 1 2.2271 1 bmse001149 1 25 27 1 1 1 BMET001149 H46 H 1 1.7309 2 bmse001149 1 26 28 1 1 1 BMET001149 H41 H 1 1.9113 2 bmse001149 1 27 29 1 1 1 BMET001149 H42 H 1 1.4039 2 bmse001149 1 28 30 1 1 1 BMET001149 H39 H 1 1.7873 2 bmse001149 1 29 31 1 1 1 BMET001149 H40 H 1 1.3588 2 bmse001149 1 30 32 1 1 1 BMET001149 H37 H 1 1.8775 2 bmse001149 1 31 33 1 1 1 BMET001149 H38 H 1 2.0185 2 bmse001149 1 32 34 1 1 1 BMET001149 H43 H 1 2.3398 2 bmse001149 1 33 35 1 1 1 BMET001149 H44 H 1 2.8473 1 bmse001149 1 34 36 1 1 1 BMET001149 H34 H 1 2.8473 1 bmse001149 1 35 37 1 1 1 BMET001149 H35 H 1 0.8852 1 bmse001149 1 36 38 1 1 1 BMET001149 H26 H 1 0.8852 1 bmse001149 1 37 39 1 1 1 BMET001149 H25 H 1 0.8852 1 bmse001149 1 38 40 1 1 1 BMET001149 H27 H 1 1.4772 2 bmse001149 1 39 41 1 1 1 BMET001149 H31 H 1 2.3737 2 bmse001149 1 40 43 1 1 1 BMET001149 H36 H 1 7.2167 1 bmse001149 1 41 44 1 1 1 BMET001149 H45 H 1 6.6332 1 bmse001149 1 42 45 1 1 1 BMET001149 H33 H 1 6.7201 1 bmse001149 1 43 46 1 1 1 BMET001149 H24 H 1 2.6067 1 bmse001149 1 44 47 1 1 1 BMET001149 H28 H 1 3.7703 1 bmse001149 1 45 48 1 1 1 BMET001149 H30 H 1 3.7703 1 bmse001149 1 46 49 1 1 1 BMET001149 H29 H 1 3.7703 1 bmse001149 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 bmse001149 _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 bmse001149 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 bmse001149 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 1 2 bmse001149 1 3 bmse001149 1 4 bmse001149 1 5 bmse001149 1 6 bmse001149 1 7 bmse001149 1 8 bmse001149 1 9 bmse001149 1 10 bmse001149 1 11 bmse001149 1 12 bmse001149 1 13 bmse001149 1 14 bmse001149 1 15 bmse001149 1 16 bmse001149 1 17 bmse001149 1 18 bmse001149 1 19 bmse001149 1 20 bmse001149 1 21 bmse001149 1 22 bmse001149 1 23 bmse001149 1 24 bmse001149 1 25 bmse001149 1 26 bmse001149 1 27 bmse001149 1 28 bmse001149 1 29 bmse001149 1 30 bmse001149 1 31 bmse001149 1 32 bmse001149 1 33 bmse001149 1 34 bmse001149 1 35 bmse001149 1 36 bmse001149 1 37 bmse001149 1 38 bmse001149 1 39 bmse001149 1 40 bmse001149 1 41 bmse001149 1 42 bmse001149 1 43 bmse001149 1 44 bmse001149 1 45 bmse001149 1 46 bmse001149 1 47 bmse001149 1 48 bmse001149 1 49 bmse001149 1 50 bmse001149 1 51 bmse001149 1 52 bmse001149 1 53 bmse001149 1 54 bmse001149 1 55 bmse001149 1 56 bmse001149 1 57 bmse001149 1 58 bmse001149 1 59 bmse001149 1 60 bmse001149 1 61 bmse001149 1 62 bmse001149 1 63 bmse001149 1 64 bmse001149 1 65 bmse001149 1 66 bmse001149 1 67 bmse001149 1 68 bmse001149 1 69 bmse001149 1 70 bmse001149 1 71 bmse001149 1 72 bmse001149 1 73 bmse001149 1 74 bmse001149 1 75 bmse001149 1 76 bmse001149 1 77 bmse001149 1 78 bmse001149 1 79 bmse001149 1 80 bmse001149 1 81 bmse001149 1 82 bmse001149 1 83 bmse001149 1 84 bmse001149 1 85 bmse001149 1 86 bmse001149 1 87 bmse001149 1 88 bmse001149 1 89 bmse001149 1 90 bmse001149 1 91 bmse001149 1 92 bmse001149 1 93 bmse001149 1 94 bmse001149 1 95 bmse001149 1 96 bmse001149 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 1.09 'relative height' bmse001149 1 2 1.24 'relative height' bmse001149 1 3 1.32 'relative height' bmse001149 1 4 0.71 'relative height' bmse001149 1 5 0.79 'relative height' bmse001149 1 6 0.66 'relative height' bmse001149 1 7 0.74 'relative height' bmse001149 1 8 1.40 'relative height' bmse001149 1 9 1.22 'relative height' bmse001149 1 10 0.17 'relative height' bmse001149 1 11 15.00 'relative height' bmse001149 1 12 0.41 'relative height' bmse001149 1 13 1.09 'relative height' bmse001149 1 14 1.06 'relative height' bmse001149 1 15 3.59 'relative height' bmse001149 1 16 0.19 'relative height' bmse001149 1 17 0.43 'relative height' bmse001149 1 18 0.46 'relative height' bmse001149 1 19 0.61 'relative height' bmse001149 1 20 0.87 'relative height' bmse001149 1 21 0.81 'relative height' bmse001149 1 22 0.65 'relative height' bmse001149 1 23 0.58 'relative height' bmse001149 1 24 0.56 'relative height' bmse001149 1 25 0.52 'relative height' bmse001149 1 26 0.48 'relative height' bmse001149 1 27 0.25 'relative height' bmse001149 1 28 0.22 'relative height' bmse001149 1 29 0.45 'relative height' bmse001149 1 30 0.38 'relative height' bmse001149 1 31 0.26 'relative height' bmse001149 1 32 0.23 'relative height' bmse001149 1 33 0.42 'relative height' bmse001149 1 34 0.48 'relative height' bmse001149 1 35 0.56 'relative height' bmse001149 1 36 0.49 'relative height' bmse001149 1 37 0.60 'relative height' bmse001149 1 38 0.50 'relative height' bmse001149 1 39 0.41 'relative height' bmse001149 1 40 0.40 'relative height' bmse001149 1 41 2.37 'relative height' bmse001149 1 42 0.27 'relative height' bmse001149 1 43 0.26 'relative height' bmse001149 1 44 0.61 'relative height' bmse001149 1 45 0.59 'relative height' bmse001149 1 46 0.79 'relative height' bmse001149 1 47 0.70 'relative height' bmse001149 1 48 0.37 'relative height' bmse001149 1 49 0.44 'relative height' bmse001149 1 50 0.39 'relative height' bmse001149 1 51 0.42 'relative height' bmse001149 1 52 0.23 'relative height' bmse001149 1 53 0.19 'relative height' bmse001149 1 54 0.20 'relative height' bmse001149 1 55 0.26 'relative height' bmse001149 1 56 0.27 'relative height' bmse001149 1 57 0.43 'relative height' bmse001149 1 58 0.36 'relative height' bmse001149 1 59 0.38 'relative height' bmse001149 1 60 0.45 'relative height' bmse001149 1 61 0.36 'relative height' bmse001149 1 62 0.20 'relative height' bmse001149 1 63 0.29 'relative height' bmse001149 1 64 0.28 'relative height' bmse001149 1 65 0.47 'relative height' bmse001149 1 66 0.76 'relative height' bmse001149 1 67 0.81 'relative height' bmse001149 1 68 0.58 'relative height' bmse001149 1 69 1.12 'relative height' bmse001149 1 70 0.51 'relative height' bmse001149 1 71 0.46 'relative height' bmse001149 1 72 0.49 'relative height' bmse001149 1 73 0.37 'relative height' bmse001149 1 74 1.19 'relative height' bmse001149 1 75 0.24 'relative height' bmse001149 1 76 0.25 'relative height' bmse001149 1 77 0.55 'relative height' bmse001149 1 78 0.50 'relative height' bmse001149 1 79 0.67 'relative height' bmse001149 1 80 0.54 'relative height' bmse001149 1 81 0.67 'relative height' bmse001149 1 82 0.27 'relative height' bmse001149 1 83 1.12 'relative height' bmse001149 1 84 0.70 'relative height' bmse001149 1 85 0.72 'relative height' bmse001149 1 86 1.21 'relative height' bmse001149 1 87 0.69 'relative height' bmse001149 1 88 0.39 'relative height' bmse001149 1 89 0.61 'relative height' bmse001149 1 90 0.57 'relative height' bmse001149 1 91 0.58 'relative height' bmse001149 1 92 0.39 'relative height' bmse001149 1 93 0.40 'relative height' bmse001149 1 94 0.16 'relative height' bmse001149 1 95 0.15 'relative height' bmse001149 1 96 9.74 'relative height' bmse001149 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 7.2555 bmse001149 1 2 1 7.2259 bmse001149 1 3 1 7.2087 bmse001149 1 4 1 6.7280 bmse001149 1 5 1 6.7225 bmse001149 1 6 1 6.7109 bmse001149 1 7 1 6.7053 bmse001149 1 8 1 6.6354 bmse001149 1 9 1 6.6300 bmse001149 1 10 1 3.7867 bmse001149 1 11 1 3.7776 bmse001149 1 12 1 2.8757 bmse001149 1 13 1 2.8540 bmse001149 1 14 1 2.8444 bmse001149 1 15 1 2.6077 bmse001149 1 16 1 2.3932 bmse001149 1 17 1 2.3848 bmse001149 1 18 1 2.3791 bmse001149 1 19 1 2.3680 bmse001149 1 20 1 2.3572 bmse001149 1 21 1 2.3492 bmse001149 1 22 1 2.3405 bmse001149 1 23 1 2.3379 bmse001149 1 24 1 2.3295 bmse001149 1 25 1 2.3215 bmse001149 1 26 1 2.3101 bmse001149 1 27 1 2.2556 bmse001149 1 28 1 2.2470 bmse001149 1 29 1 2.2325 bmse001149 1 30 1 2.2253 bmse001149 1 31 1 2.2109 bmse001149 1 32 1 2.2028 bmse001149 1 33 1 2.0533 bmse001149 1 34 1 2.0456 bmse001149 1 35 1 2.0292 bmse001149 1 36 1 2.0259 bmse001149 1 37 1 2.0213 bmse001149 1 38 1 2.0181 bmse001149 1 39 1 2.0018 bmse001149 1 40 1 1.9938 bmse001149 1 41 1 1.9565 bmse001149 1 42 1 1.9448 bmse001149 1 43 1 1.9362 bmse001149 1 44 1 1.9188 bmse001149 1 45 1 1.9103 bmse001149 1 46 1 1.8917 bmse001149 1 47 1 1.8853 bmse001149 1 48 1 1.8773 bmse001149 1 49 1 1.8722 bmse001149 1 50 1 1.8665 bmse001149 1 51 1 1.8605 bmse001149 1 52 1 1.8557 bmse001149 1 53 1 1.8281 bmse001149 1 54 1 1.8201 bmse001149 1 55 1 1.8128 bmse001149 1 56 1 1.8087 bmse001149 1 57 1 1.8042 bmse001149 1 58 1 1.7939 bmse001149 1 59 1 1.7881 bmse001149 1 60 1 1.7853 bmse001149 1 61 1 1.7806 bmse001149 1 62 1 1.7773 bmse001149 1 63 1 1.7693 bmse001149 1 64 1 1.7615 bmse001149 1 65 1 1.7486 bmse001149 1 66 1 1.7408 bmse001149 1 67 1 1.7360 bmse001149 1 68 1 1.7225 bmse001149 1 69 1 1.7152 bmse001149 1 70 1 1.7103 bmse001149 1 71 1 1.6990 bmse001149 1 72 1 1.6922 bmse001149 1 73 1 1.6769 bmse001149 1 74 1 1.6143 bmse001149 1 75 1 1.5263 bmse001149 1 76 1 1.5182 bmse001149 1 77 1 1.4998 bmse001149 1 78 1 1.4917 bmse001149 1 79 1 1.4751 bmse001149 1 80 1 1.4672 bmse001149 1 81 1 1.4490 bmse001149 1 82 1 1.4408 bmse001149 1 83 1 1.4315 bmse001149 1 84 1 1.4260 bmse001149 1 85 1 1.4207 bmse001149 1 86 1 1.4082 bmse001149 1 87 1 1.3967 bmse001149 1 88 1 1.3875 bmse001149 1 89 1 1.3842 bmse001149 1 90 1 1.3729 bmse001149 1 91 1 1.3710 bmse001149 1 92 1 1.3620 bmse001149 1 93 1 1.3481 bmse001149 1 94 1 1.3386 bmse001149 1 95 1 1.3248 bmse001149 1 96 1 0.8820 bmse001149 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 bmse001149 _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' 236.77 ppm bmse001149 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 bmse001149 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 3 2 bmse001149 3 3 bmse001149 3 4 bmse001149 3 5 bmse001149 3 6 bmse001149 3 7 bmse001149 3 8 bmse001149 3 9 bmse001149 3 10 bmse001149 3 11 bmse001149 3 12 bmse001149 3 13 bmse001149 3 14 bmse001149 3 15 bmse001149 3 16 bmse001149 3 17 bmse001149 3 18 bmse001149 3 19 bmse001149 3 20 bmse001149 3 21 bmse001149 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 1.67 'relative height' bmse001149 3 2 2.08 'relative height' bmse001149 3 3 1.88 'relative height' bmse001149 3 4 3.41 'relative height' bmse001149 3 5 4.15 'relative height' bmse001149 3 6 3.84 'relative height' bmse001149 3 7 0.94 'relative height' bmse001149 3 8 2.48 'relative height' bmse001149 3 9 3.58 'relative height' bmse001149 3 10 4.09 'relative height' bmse001149 3 11 3.33 'relative height' bmse001149 3 12 3.24 'relative height' bmse001149 3 13 4.21 'relative height' bmse001149 3 14 3.04 'relative height' bmse001149 3 15 2.90 'relative height' bmse001149 3 16 3.55 'relative height' bmse001149 3 17 2.59 'relative height' bmse001149 3 18 3.31 'relative height' bmse001149 3 19 3.51 'relative height' bmse001149 3 20 3.40 'relative height' bmse001149 3 21 2.42 'relative height' bmse001149 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 1 157.3843 bmse001149 3 2 1 137.9520 bmse001149 3 3 1 132.4961 bmse001149 3 4 1 126.3681 bmse001149 3 5 1 113.7434 bmse001149 3 6 1 111.4599 bmse001149 3 7 1 87.4732 bmse001149 3 8 1 79.8730 bmse001149 3 9 1 74.0554 bmse001149 3 10 1 55.1871 bmse001149 3 11 1 49.4055 bmse001149 3 12 1 47.1006 bmse001149 3 13 1 43.4873 bmse001149 3 14 1 39.3761 bmse001149 3 15 1 38.9195 bmse001149 3 16 1 32.6983 bmse001149 3 17 1 29.8161 bmse001149 3 18 1 27.2207 bmse001149 3 19 1 26.3679 bmse001149 3 20 1 22.7832 bmse001149 3 21 1 12.6708 bmse001149 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 21 157.3843 1 19 1 1 1 BMET001149 C15 bmse001149 3 10 1 23 55.1871 1 21 1 1 1 BMET001149 C3 bmse001149 3 11 1 4 49.4055 1 2 1 1 1 BMET001149 C19 bmse001149 3 12 1 3 47.1006 1 1 1 1 1 BMET001149 C20 bmse001149 3 13 1 7 43.4873 1 5 1 1 1 BMET001149 C17 bmse001149 3 14 1 5 39.3761 1 3 1 1 1 BMET001149 C18 bmse001149 3 15 1 11 38.9195 1 9 1 1 1 BMET001149 C12 bmse001149 3 16 1 8 32.6983 1 6 1 1 1 BMET001149 C11 bmse001149 3 17 1 12 29.8161 1 10 1 1 1 BMET001149 C7 bmse001149 3 18 1 10 27.2207 1 8 1 1 1 BMET001149 C9 bmse001149 3 19 1 15 26.3679 1 13 1 1 1 BMET001149 C5 bmse001149 3 2 1 14 137.9520 1 12 1 1 1 BMET001149 C16 bmse001149 3 20 1 9 22.7832 1 7 1 1 1 BMET001149 C10 bmse001149 3 21 1 13 12.6708 1 11 1 1 1 BMET001149 C2 bmse001149 3 3 1 16 132.4961 1 14 1 1 1 BMET001149 C14 bmse001149 3 4 1 18 126.3681 1 16 1 1 1 BMET001149 C8 bmse001149 3 5 1 19 113.7434 1 17 1 1 1 BMET001149 C13 bmse001149 3 6 1 20 111.4599 1 18 1 1 1 BMET001149 C6 bmse001149 3 7 1 17 87.4732 1 15 1 1 1 BMET001149 C4 bmse001149 3 8 1 6 79.8730 1 4 1 1 1 BMET001149 C21 bmse001149 3 9 1 22 74.0554 1 20 1 1 1 BMET001149 C1 bmse001149 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 bmse001149 _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 bmse001149 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 bmse001149 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 4 2 bmse001149 4 3 bmse001149 4 4 bmse001149 4 5 bmse001149 4 6 bmse001149 4 7 bmse001149 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 9.99 'relative height' bmse001149 4 2 10.16 'relative height' bmse001149 4 3 8.57 'relative height' bmse001149 4 4 1.63 'relative height' bmse001149 4 5 15.00 'relative height' bmse001149 4 6 12.59 'relative height' bmse001149 4 7 7.76 'relative height' bmse001149 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 1 126.5006 bmse001149 4 2 1 113.8755 bmse001149 4 3 1 111.5923 bmse001149 4 4 1 74.1876 bmse001149 4 5 1 49.5376 bmse001149 4 6 1 43.6190 bmse001149 4 7 1 39.5136 bmse001149 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 bmse001149 _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 bmse001149 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 bmse001149 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 5 2 bmse001149 5 3 bmse001149 5 4 bmse001149 5 5 bmse001149 5 6 bmse001149 5 7 bmse001149 5 8 bmse001149 5 9 bmse001149 5 10 bmse001149 5 11 bmse001149 5 12 bmse001149 5 13 bmse001149 5 14 bmse001149 5 15 bmse001149 5 16 bmse001149 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 10.72 'relative height' bmse001149 5 2 11.24 'relative height' bmse001149 5 3 9.65 'relative height' bmse001149 5 4 1.68 'relative height' bmse001149 5 5 1.66 'relative height' bmse001149 5 6 12.97 'relative height' bmse001149 5 7 13.31 'relative height' bmse001149 5 8 12.13 'relative height' bmse001149 5 9 6.05 'relative height' bmse001149 5 10 -15.00 'relative height' bmse001149 5 11 -10.27 'relative height' bmse001149 5 12 -9.75 'relative height' bmse001149 5 13 -8.70 'relative height' bmse001149 5 14 -10.75 'relative height' bmse001149 5 15 -13.70 'relative height' bmse001149 5 16 14.16 'relative height' bmse001149 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 1 126.4308 bmse001149 5 2 1 113.8059 bmse001149 5 3 1 111.5225 bmse001149 5 4 1 87.5377 bmse001149 5 5 1 74.1183 bmse001149 5 6 1 55.2498 bmse001149 5 7 1 49.4685 bmse001149 5 8 1 43.5499 bmse001149 5 9 1 39.4438 bmse001149 5 10 1 38.9827 bmse001149 5 11 1 32.7613 bmse001149 5 12 1 29.8832 bmse001149 5 13 1 27.2840 bmse001149 5 14 1 26.4308 bmse001149 5 15 1 22.8460 bmse001149 5 16 1 12.7360 bmse001149 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 bmse001149 _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 bmse001149 6 2 H 1 'Full H' 12.99 ppm bmse001149 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 bmse001149 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001149 6 2 bmse001149 6 3 bmse001149 6 4 bmse001149 6 5 bmse001149 6 6 bmse001149 6 7 bmse001149 6 8 bmse001149 6 9 bmse001149 6 10 bmse001149 6 11 bmse001149 6 12 bmse001149 6 13 bmse001149 6 14 bmse001149 6 15 bmse001149 6 16 bmse001149 6 17 bmse001149 6 18 bmse001149 6 19 bmse001149 6 20 bmse001149 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 101372.76 'absolute height' bmse001149 6 2 211064.33 'absolute height' bmse001149 6 3 133184.98 'absolute height' bmse001149 6 4 21041.21 'absolute height' bmse001149 6 5 78800.92 'absolute height' bmse001149 6 6 376695.30 'absolute height' bmse001149 6 7 76930.39 'absolute height' bmse001149 6 8 86402.62 'absolute height' bmse001149 6 9 83783.12 'absolute height' bmse001149 6 10 51138.29 'absolute height' bmse001149 6 11 114459.61 'absolute height' bmse001149 6 12 93809.27 'absolute height' bmse001149 6 13 92466.43 'absolute height' bmse001149 6 14 195180.16 'absolute height' bmse001149 6 15 77294.18 'absolute height' bmse001149 6 16 45104.52 'absolute height' bmse001149 6 17 55049.86 'absolute height' bmse001149 6 18 55766.76 'absolute height' bmse001149 6 19 64129.93 'absolute height' bmse001149 6 20 332573.41 'absolute height' bmse001149 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 1 126.1574 bmse001149 6 1 2 7.2167 bmse001149 6 2 1 113.6252 bmse001149 6 2 2 6.6332 bmse001149 6 3 1 111.4628 bmse001149 6 3 2 6.7201 bmse001149 6 4 1 74.2500 bmse001149 6 4 2 2.6067 bmse001149 6 5 1 49.5000 bmse001149 6 5 2 1.7042 bmse001149 6 6 1 55.1540 bmse001149 6 6 2 3.7703 bmse001149 6 7 1 43.3708 bmse001149 6 7 2 2.2271 bmse001149 6 8 1 38.8530 bmse001149 6 8 2 2.3398 bmse001149 6 9 1 38.8530 bmse001149 6 9 2 2.0185 bmse001149 6 10 1 39.2402 bmse001149 6 10 2 1.4265 bmse001149 6 11 1 32.5926 bmse001149 6 11 2 1.7309 bmse001149 6 12 1 32.6572 bmse001149 6 12 2 1.9113 bmse001149 6 13 1 27.3649 bmse001149 6 13 2 1.8775 bmse001149 6 14 1 29.8174 bmse001149 6 14 2 2.8473 bmse001149 6 15 1 26.3968 bmse001149 6 15 2 2.3737 bmse001149 6 16 1 27.2358 bmse001149 6 16 2 1.3588 bmse001149 6 17 1 26.3968 bmse001149 6 17 2 1.4772 bmse001149 6 18 1 22.8471 bmse001149 6 18 2 1.4039 bmse001149 6 19 1 22.8471 bmse001149 6 19 2 1.7873 bmse001149 6 20 1 12.7144 bmse001149 6 20 2 0.8852 bmse001149 6 stop_ save_