data_bmse001164 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001164 _Entry.Title ; 3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-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/BMSE001164 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. . . bmse001164 2 Lawrence Clos L. J. II bmse001164 3 Christopher Stancic C. . . bmse001164 4 Mark Anderson M. E. . bmse001164 5 John Markley J. L. . bmse001164 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 bmse001164 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001164 spectral_peak_list 5 bmse001164 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001164 '1H chemical shifts' 20 bmse001164 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 . bmse001164 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001164 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001164 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001164 _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. bmse001164 1 2 Tanya Barrett T. . bmse001164 1 3 Dennis Benson D. A. bmse001164 1 4 Stephen Bryant S. H. bmse001164 1 5 Kathi Canese K. . bmse001164 1 6 Vyacheslav Chetvenin V. . bmse001164 1 7 Deanna Church D. M. bmse001164 1 8 Michael DiCuccio M. . bmse001164 1 9 Ron Edgar R. . bmse001164 1 10 Scott Federhen S. . bmse001164 1 11 Lewis Geer L. Y. bmse001164 1 13 Yuri Kapustin Y. . bmse001164 1 14 Oleg Khovayko O. . bmse001164 1 15 David Landsman D. . bmse001164 1 16 David Lipman D. J. bmse001164 1 17 Thomas Madden T. L. bmse001164 1 18 Donna Maglott D. R. bmse001164 1 19 James Ostell J. . bmse001164 1 20 Vadim Miller V. . bmse001164 1 21 Kim Pruitt K. D. bmse001164 1 22 Gregory Schuler G. D. bmse001164 1 23 Edwin Sequeira E. . bmse001164 1 24 Steven Sherry S. T. bmse001164 1 25 Karl Sirotkin K. . bmse001164 1 26 Alexandre Souvorov A. . bmse001164 1 27 Grigory Starchenko G. . bmse001164 1 28 Roman Tatusov R. L. bmse001164 1 29 Tatiana Tatusova T. A. bmse001164 1 30 Lukas Wagner L. . bmse001164 1 31 Eugene Yaschenko E. . bmse001164 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001164 _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 bmse001164 2 2 M Jofre M. F. . bmse001164 2 3 James Ellinger J. J. . bmse001164 2 4 William Westler W. M. . bmse001164 2 5 John Markley J. L. . bmse001164 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001164 _Assembly.ID 1 _Assembly.Name 3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-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 3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one 1 $entity_1 yes native no no bmse001164 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 BMET001164 O22 O bmse001164 1 2 1 1 1 1 BMET001164 O21 O bmse001164 1 3 1 1 1 1 BMET001164 O20 O bmse001164 1 4 1 1 1 1 BMET001164 O19 O bmse001164 1 5 1 1 1 1 BMET001164 C18 C bmse001164 1 6 1 1 1 1 BMET001164 C14 C bmse001164 1 7 1 1 1 1 BMET001164 C12 C bmse001164 1 8 1 1 1 1 BMET001164 C17 C bmse001164 1 9 1 1 1 1 BMET001164 C11 C bmse001164 1 10 1 1 1 1 BMET001164 C5 C bmse001164 1 11 1 1 1 1 BMET001164 C8 C bmse001164 1 12 1 1 1 1 BMET001164 C16 C bmse001164 1 13 1 1 1 1 BMET001164 C4 C bmse001164 1 14 1 1 1 1 BMET001164 C1 C bmse001164 1 15 1 1 1 1 BMET001164 C7 C bmse001164 1 16 1 1 1 1 BMET001164 C10 C bmse001164 1 17 1 1 1 1 BMET001164 C15 C bmse001164 1 18 1 1 1 1 BMET001164 C13 C bmse001164 1 19 1 1 1 1 BMET001164 C3 C bmse001164 1 20 1 1 1 1 BMET001164 C6 C bmse001164 1 21 1 1 1 1 BMET001164 C2 C bmse001164 1 22 1 1 1 1 BMET001164 C9 C bmse001164 1 23 1 1 1 1 BMET001164 H44 H bmse001164 1 24 1 1 1 1 BMET001164 H43 H bmse001164 1 25 1 1 1 1 BMET001164 H42 H bmse001164 1 26 1 1 1 1 BMET001164 H39 H bmse001164 1 27 1 1 1 1 BMET001164 H38 H bmse001164 1 28 1 1 1 1 BMET001164 H41 H bmse001164 1 29 1 1 1 1 BMET001164 H37 H bmse001164 1 30 1 1 1 1 BMET001164 H30 H bmse001164 1 31 1 1 1 1 BMET001164 H31 H bmse001164 1 32 1 1 1 1 BMET001164 H35 H bmse001164 1 33 1 1 1 1 BMET001164 H36 H bmse001164 1 34 1 1 1 1 BMET001164 H40 H bmse001164 1 35 1 1 1 1 BMET001164 H28 H bmse001164 1 36 1 1 1 1 BMET001164 H29 H bmse001164 1 37 1 1 1 1 BMET001164 H25 H bmse001164 1 38 1 1 1 1 BMET001164 H23 H bmse001164 1 39 1 1 1 1 BMET001164 H24 H bmse001164 1 40 1 1 1 1 BMET001164 H33 H bmse001164 1 41 1 1 1 1 BMET001164 H34 H bmse001164 1 42 1 1 1 1 BMET001164 H27 H bmse001164 1 43 1 1 1 1 BMET001164 H32 H bmse001164 1 44 1 1 1 1 BMET001164 H26 H bmse001164 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001164 _Entity.ID 1 _Entity.Name 3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-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 BMET001164 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 302.36488 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 BMET001164 $chem_comp_1 bmse001164 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 bmse001164 _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 bmse001164 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 bmse001164 _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' bmse001164 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 bmse001164 _Chem_comp.ID BMET001164 _Chem_comp.Provenance BMRB _Chem_comp.Name 3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001164 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 22 _Chem_comp.InChI_code InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C18H22O4 _Chem_comp.Formula_weight 302.36488 _Chem_comp.Formula_mono_iso_wt_nat 302.151809184001 _Chem_comp.Formula_mono_iso_wt_13C 320.212196268001 _Chem_comp.Formula_mono_iso_wt_15N 302.151809184001 _Chem_comp.Formula_mono_iso_wt_13C_15N 320.212196268001 _Chem_comp.Image_file_name bmse001164.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001164.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 6-Ketoestriol name bmse001164 BMET001164 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(C1CC(C2O)O)CC(=O)C4=C3C=CC(=C4)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001164 BMET001164 CC12CCC3c4ccc(O)cc4C(=O)CC3C1CC(O)C2O SMILES_CANONICAL RDKit 2015.09.2 bmse001164 BMET001164 C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O SMILES_ISOMERIC RDKit 2015.09.2 bmse001164 BMET001164 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CC(=O)C4=C3C=CC(=C4)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001164 BMET001164 ; InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001164 BMET001164 ; InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001164 BMET001164 ; InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1 ; INCHI RDKit 2015.09.2 bmse001164 BMET001164 OC1C2(C)C(C3C(CC2)c2c(cc(O)cc2)C(=O)C3)CC1O SMILES RDKit 2015.09.2 bmse001164 BMET001164 Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C SMILES OpenBabel 2.3.2 bmse001164 BMET001164 Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001164 BMET001164 PYFIDTBVOMQKDC-XCYHEEQWSA-N INCHI_KEY OpenBabel 2.3.2 bmse001164 BMET001164 PYFIDTBVOMQKDC-XCYHEEQWSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001164 BMET001164 PYFIDTBVOMQKDC-XCYHEEQWSA-N INCHI_KEY RDKit 2015.09.2 bmse001164 BMET001164 InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1 INCHI ALATIS 1.0 bmse001164 BMET001164 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,16R,17R)-13-methyl-3,16,17-tris(oxidanyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001164 BMET001164 (8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one PUBCHEM_IUPAC_CAS_NAME na na bmse001164 BMET001164 (8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one PUBCHEM_IUPAC_NAME na na bmse001164 BMET001164 (8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001164 BMET001164 (8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001164 BMET001164 (8R,9S,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001164 BMET001164 3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001164 BMET001164 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 9.1857 2.5983 1 bmse001164 BMET001164 O21 O N 0 no 10.4586 0.8431 2 bmse001164 BMET001164 O20 O N 0 no 6.1847 -2.7262 3 bmse001164 BMET001164 O19 O N 0 no 2.5357 -1.7093 4 bmse001164 BMET001164 C18 C S 0 no 7.9288 1.3431 5 bmse001164 BMET001164 C14 C S 0 no 7.9288 0.3431 6 bmse001164 BMET001164 C12 C R 0 no 7.0628 -0.1569 7 bmse001164 BMET001164 C17 C R 0 no 8.875 1.6478 8 bmse001164 BMET001164 C11 C S 0 no 6.1968 0.3431 9 bmse001164 BMET001164 C5 C N 0 no 7.0628 1.8431 10 bmse001164 BMET001164 C8 C N 0 no 8.875 0.0383 11 bmse001164 BMET001164 C16 C R 0 no 9.4586 0.8431 12 bmse001164 BMET001164 C4 C N 0 no 6.1968 1.3431 13 bmse001164 BMET001164 C1 C N 0 no 7.9288 2.3431 14 bmse001164 BMET001164 C7 C N 0 no 7.0789 -1.1984 15 bmse001164 BMET001164 C10 C N 0 yes 5.2868 -0.1638 16 bmse001164 BMET001164 C15 C N 0 no 6.1808 -1.7262 17 bmse001164 BMET001164 C13 C N 0 yes 5.2787 -1.2054 18 bmse001164 BMET001164 C3 C N 0 yes 4.3599 0.4003 19 bmse001164 BMET001164 C6 C N 0 yes 4.3433 -1.7551 20 bmse001164 BMET001164 C2 C N 0 yes 3.412 -0.1276 21 bmse001164 BMET001164 C9 C N 0 yes 3.4037 -1.2126 22 bmse001164 BMET001164 H44 H N 0 no 8.0188 -0.5022 23 bmse001164 BMET001164 H43 H N 0 no 7.8022 -0.5762 24 bmse001164 BMET001164 H42 H N 0 no 9.4875 1.744 25 bmse001164 BMET001164 H39 H N 0 no 6.9329 0.7681 26 bmse001164 BMET001164 H38 H N 0 no 7.4613 2.318 27 bmse001164 BMET001164 H41 H N 0 no 6.6643 2.318 28 bmse001164 BMET001164 H37 H N 0 no 8.624 -0.5286 29 bmse001164 BMET001164 H30 H N 0 no 9.4124 -0.2709 30 bmse001164 BMET001164 H31 H N 0 no 9.7404 1.3954 31 bmse001164 BMET001164 H35 H N 0 no 5.9847 1.9257 32 bmse001164 BMET001164 H36 H N 0 no 5.5862 1.2354 33 bmse001164 BMET001164 H40 H N 0 no 8.5488 2.3431 34 bmse001164 BMET001164 H28 H N 0 no 7.9288 2.9631 35 bmse001164 BMET001164 H29 H N 0 no 7.3088 2.3431 36 bmse001164 BMET001164 H25 H N 0 no 7.2969 -1.7788 37 bmse001164 BMET001164 H23 H N 0 no 7.688 -1.0829 38 bmse001164 BMET001164 H24 H N 0 no 9.7924 2.7262 39 bmse001164 BMET001164 H33 H N 0 no 10.7687 0.3061 40 bmse001164 BMET001164 H34 H N 0 no 4.3719 1.0202 41 bmse001164 BMET001164 H27 H N 0 no 4.3457 -2.3751 42 bmse001164 BMET001164 H32 H N 0 no 2.8787 0.1886 43 bmse001164 BMET001164 H26 H N 0 no 2.0 -1.3972 44 bmse001164 BMET001164 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 C17 O22 no N 1 bmse001164 BMET001164 2 covalent SING O22 H24 no N 2 bmse001164 BMET001164 3 covalent SING C16 O21 no N 3 bmse001164 BMET001164 4 covalent SING O21 H33 no N 4 bmse001164 BMET001164 5 carbonyl DOUB O20 C15 no N 5 bmse001164 BMET001164 6 covalent SING O19 C9 no N 6 bmse001164 BMET001164 7 covalent SING O19 H26 no N 7 bmse001164 BMET001164 8 covalent SING C18 C14 no N 8 bmse001164 BMET001164 9 covalent SING C18 C17 no N 9 bmse001164 BMET001164 10 covalent SING C18 C5 no N 10 bmse001164 BMET001164 11 covalent SING C18 C1 no N 11 bmse001164 BMET001164 12 covalent SING C14 C12 no N 12 bmse001164 BMET001164 13 covalent SING C14 C8 no N 13 bmse001164 BMET001164 14 covalent SING C14 H44 no N 14 bmse001164 BMET001164 15 covalent SING C12 C11 no N 15 bmse001164 BMET001164 16 covalent SING C12 C7 no N 16 bmse001164 BMET001164 17 covalent SING C12 H43 no N 17 bmse001164 BMET001164 18 covalent SING C17 C16 no N 18 bmse001164 BMET001164 19 covalent SING C17 H42 no N 19 bmse001164 BMET001164 20 covalent SING C11 C4 no N 20 bmse001164 BMET001164 21 covalent SING C11 C10 no N 21 bmse001164 BMET001164 22 covalent SING C11 H39 no N 22 bmse001164 BMET001164 23 covalent SING C5 C4 no N 23 bmse001164 BMET001164 24 covalent SING C5 H38 no N 24 bmse001164 BMET001164 25 covalent SING C5 H41 no N 25 bmse001164 BMET001164 26 covalent SING C8 C16 no N 26 bmse001164 BMET001164 27 covalent SING C8 H37 no N 27 bmse001164 BMET001164 28 covalent SING C8 H30 no N 28 bmse001164 BMET001164 29 covalent SING C16 H31 no N 29 bmse001164 BMET001164 30 covalent SING C4 H35 no N 30 bmse001164 BMET001164 31 covalent SING C4 H36 no N 31 bmse001164 BMET001164 32 covalent SING C1 H40 no N 32 bmse001164 BMET001164 33 covalent SING C1 H28 no N 33 bmse001164 BMET001164 34 covalent SING C1 H29 no N 34 bmse001164 BMET001164 35 covalent SING C7 C15 no N 35 bmse001164 BMET001164 36 covalent SING C7 H25 no N 36 bmse001164 BMET001164 37 covalent SING C7 H23 no N 37 bmse001164 BMET001164 38 covalent AROM C10 C13 yes N 38 bmse001164 BMET001164 39 covalent AROM C10 C3 yes N 39 bmse001164 BMET001164 40 covalent SING C15 C13 no N 40 bmse001164 BMET001164 41 covalent AROM C13 C6 yes N 41 bmse001164 BMET001164 42 covalent AROM C3 C2 yes N 42 bmse001164 BMET001164 43 covalent SING C3 H34 no N 43 bmse001164 BMET001164 44 covalent AROM C6 C9 yes N 44 bmse001164 BMET001164 45 covalent SING C6 H27 no N 45 bmse001164 BMET001164 46 covalent AROM C2 C9 yes N 46 bmse001164 BMET001164 47 covalent SING C2 H32 no N 47 bmse001164 BMET001164 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_10670 . bmse001164 BMET001164 yes PubChem 11876959 cid bmse001164 BMET001164 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 bmse001164 BMET001164 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001164 _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 3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 6-Ketoestriol K5375 bmse001164 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001164 1 3 TMS . . . . . reference 0.05 % . . . bmse001164 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 bmse001164 _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 bmse001164 1 temperature 298 0.1 K bmse001164 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001164 _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 bmse001164 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001164 1 'data analysis' bmse001164 1 'peak picking' bmse001164 1 processing bmse001164 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001164 _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/ bmse001164 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001164 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001164 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 bmse001164 _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 bmse001164 _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 bmse001164 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001164 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' bmse001164 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001164 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001164 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001164 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001164 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001164 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001164 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001164 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001164 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001164 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001164 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001164 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001164 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001164 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001164 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001164 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001164 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001164 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001164 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001164 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001164 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001164 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001164 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001164 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 bmse001164 _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 bmse001164 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001164 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 bmse001164 _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 bmse001164 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001164 1 3 '1D 13C' 1 $sample_1 bmse001164 1 4 '1D DEPT90' 1 $sample_1 bmse001164 1 5 '1D DEPT135' 1 $sample_1 bmse001164 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001164 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001164 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001164 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001164 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 bmse001164 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 5 1 1 1 BMET001164 C18 C 13 42.9342 1 bmse001164 1 2 6 1 1 1 BMET001164 C14 C 13 46.8452 1 bmse001164 1 3 7 1 1 1 BMET001164 C12 C 13 39.1991 1 bmse001164 1 4 8 1 1 1 BMET001164 C17 C 13 88.2964 1 bmse001164 1 5 9 1 1 1 BMET001164 C11 C 13 41.7988 1 bmse001164 1 6 10 1 1 1 BMET001164 C5 C 13 36.1916 1 bmse001164 1 7 11 1 1 1 BMET001164 C8 C 13 33.439 1 bmse001164 1 8 12 1 1 1 BMET001164 C16 C 13 76.325 1 bmse001164 1 9 13 1 1 1 BMET001164 C4 C 13 24.7225 1 bmse001164 1 10 14 1 1 1 BMET001164 C1 C 13 12.136 1 bmse001164 1 11 15 1 1 1 BMET001164 C7 C 13 43.277 1 bmse001164 1 12 16 1 1 1 BMET001164 C10 C 13 137.7696 1 bmse001164 1 13 17 1 1 1 BMET001164 C15 C 13 197.09 1 bmse001164 1 14 18 1 1 1 BMET001164 C13 C 13 132.8318 1 bmse001164 1 15 19 1 1 1 BMET001164 C3 C 13 120.9765 1 bmse001164 1 16 20 1 1 1 BMET001164 C6 C 13 126.6033 1 bmse001164 1 17 21 1 1 1 BMET001164 C2 C 13 111.5636 1 bmse001164 1 18 22 1 1 1 BMET001164 C9 C 13 155.5246 1 bmse001164 1 19 23 1 1 1 BMET001164 H44 H 1 1.5876 1 bmse001164 1 20 24 1 1 1 BMET001164 H43 H 1 1.7407 1 bmse001164 1 21 25 1 1 1 BMET001164 H42 H 1 3.2976 1 bmse001164 1 22 26 1 1 1 BMET001164 H39 H 1 2.4751 1 bmse001164 1 23 27 1 1 1 BMET001164 H38 H 1 1.2751 2 bmse001164 1 24 28 1 1 1 BMET001164 H41 H 1 1.797 2 bmse001164 1 25 29 1 1 1 BMET001164 H37 H 1 1.3907 2 bmse001164 1 26 30 1 1 1 BMET001164 H30 H 1 1.6376 2 bmse001164 1 27 31 1 1 1 BMET001164 H31 H 1 3.8322 1 bmse001164 1 28 32 1 1 1 BMET001164 H35 H 1 1.3969 2 bmse001164 1 29 33 1 1 1 BMET001164 H36 H 1 2.297 2 bmse001164 1 30 34 1 1 1 BMET001164 H40 H 1 0.6493 1 bmse001164 1 31 35 1 1 1 BMET001164 H28 H 1 0.6493 1 bmse001164 1 32 36 1 1 1 BMET001164 H29 H 1 0.6493 1 bmse001164 1 33 37 1 1 1 BMET001164 H25 H 1 2.272 2 bmse001164 1 34 38 1 1 1 BMET001164 H23 H 1 2.4376 2 bmse001164 1 35 41 1 1 1 BMET001164 H34 H 1 6.994 1 bmse001164 1 36 42 1 1 1 BMET001164 H27 H 1 7.2946 1 bmse001164 1 37 43 1 1 1 BMET001164 H32 H 1 7.2658 1 bmse001164 1 38 44 1 1 1 BMET001164 H26 H 1 9.6163 1 bmse001164 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 bmse001164 _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 bmse001164 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 bmse001164 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001164 1 2 bmse001164 1 3 bmse001164 1 4 bmse001164 1 5 bmse001164 1 6 bmse001164 1 7 bmse001164 1 8 bmse001164 1 9 bmse001164 1 10 bmse001164 1 11 bmse001164 1 12 bmse001164 1 13 bmse001164 1 14 bmse001164 1 15 bmse001164 1 16 bmse001164 1 17 bmse001164 1 18 bmse001164 1 19 bmse001164 1 20 bmse001164 1 21 bmse001164 1 22 bmse001164 1 23 bmse001164 1 24 bmse001164 1 25 bmse001164 1 26 bmse001164 1 27 bmse001164 1 28 bmse001164 1 29 bmse001164 1 30 bmse001164 1 31 bmse001164 1 32 bmse001164 1 33 bmse001164 1 34 bmse001164 1 35 bmse001164 1 36 bmse001164 1 37 bmse001164 1 38 bmse001164 1 39 bmse001164 1 40 bmse001164 1 41 bmse001164 1 42 bmse001164 1 43 bmse001164 1 44 bmse001164 1 45 bmse001164 1 46 bmse001164 1 47 bmse001164 1 48 bmse001164 1 49 bmse001164 1 50 bmse001164 1 51 bmse001164 1 52 bmse001164 1 53 bmse001164 1 54 bmse001164 1 55 bmse001164 1 56 bmse001164 1 57 bmse001164 1 58 bmse001164 1 59 bmse001164 1 60 bmse001164 1 61 bmse001164 1 62 bmse001164 1 63 bmse001164 1 64 bmse001164 1 65 bmse001164 1 66 bmse001164 1 67 bmse001164 1 68 bmse001164 1 69 bmse001164 1 70 bmse001164 1 71 bmse001164 1 72 bmse001164 1 73 bmse001164 1 74 bmse001164 1 75 bmse001164 1 76 bmse001164 1 77 bmse001164 1 78 bmse001164 1 79 bmse001164 1 80 bmse001164 1 81 bmse001164 1 82 bmse001164 1 83 bmse001164 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 4942.96 'relative height' bmse001164 1 2 1506.89 'relative height' bmse001164 1 3 1686.90 'relative height' bmse001164 1 4 2560.46 'relative height' bmse001164 1 5 2642.71 'relative height' bmse001164 1 6 1363.74 'relative height' bmse001164 1 7 1297.57 'relative height' bmse001164 1 8 1267.47 'relative height' bmse001164 1 9 1217.04 'relative height' bmse001164 1 10 17.44 'relative height' bmse001164 1 11 302.69 'relative height' bmse001164 1 12 339.74 'relative height' bmse001164 1 13 351.04 'relative height' bmse001164 1 14 731.92 'relative height' bmse001164 1 15 601.56 'relative height' bmse001164 1 16 667.56 'relative height' bmse001164 1 17 544.06 'relative height' bmse001164 1 18 337.31 'relative height' bmse001164 1 19 284.84 'relative height' bmse001164 1 20 13840.25 'relative height' bmse001164 1 21 1043.53 'relative height' bmse001164 1 22 1843.40 'relative height' bmse001164 1 23 1004.72 'relative height' bmse001164 1 24 55.97 'relative height' bmse001164 1 25 55.71 'relative height' bmse001164 1 26 918.57 'relative height' bmse001164 1 27 1366.04 'relative height' bmse001164 1 28 1078.38 'relative height' bmse001164 1 29 1330.59 'relative height' bmse001164 1 30 1120.03 'relative height' bmse001164 1 31 398.53 'relative height' bmse001164 1 32 418.22 'relative height' bmse001164 1 33 1140.16 'relative height' bmse001164 1 34 1119.92 'relative height' bmse001164 1 35 471.57 'relative height' bmse001164 1 36 1330.32 'relative height' bmse001164 1 37 549.38 'relative height' bmse001164 1 38 1410.97 'relative height' bmse001164 1 39 872.99 'relative height' bmse001164 1 40 878.26 'relative height' bmse001164 1 41 696.02 'relative height' bmse001164 1 42 465.08 'relative height' bmse001164 1 43 513.84 'relative height' bmse001164 1 44 768.83 'relative height' bmse001164 1 45 207.41 'relative height' bmse001164 1 46 208.37 'relative height' bmse001164 1 47 446.09 'relative height' bmse001164 1 48 589.09 'relative height' bmse001164 1 49 624.74 'relative height' bmse001164 1 50 412.05 'relative height' bmse001164 1 51 249.36 'relative height' bmse001164 1 52 221.49 'relative height' bmse001164 1 53 252.24 'relative height' bmse001164 1 54 310.29 'relative height' bmse001164 1 55 680.20 'relative height' bmse001164 1 56 675.91 'relative height' bmse001164 1 57 689.62 'relative height' bmse001164 1 58 625.67 'relative height' bmse001164 1 59 706.93 'relative height' bmse001164 1 60 629.35 'relative height' bmse001164 1 61 513.46 'relative height' bmse001164 1 62 582.82 'relative height' bmse001164 1 63 187.91 'relative height' bmse001164 1 64 275.16 'relative height' bmse001164 1 65 156.55 'relative height' bmse001164 1 66 173.31 'relative height' bmse001164 1 67 479.89 'relative height' bmse001164 1 68 465.51 'relative height' bmse001164 1 69 589.42 'relative height' bmse001164 1 70 794.45 'relative height' bmse001164 1 71 980.18 'relative height' bmse001164 1 72 613.52 'relative height' bmse001164 1 73 574.57 'relative height' bmse001164 1 74 658.30 'relative height' bmse001164 1 75 392.70 'relative height' bmse001164 1 76 447.95 'relative height' bmse001164 1 77 619.06 'relative height' bmse001164 1 78 605.61 'relative height' bmse001164 1 79 280.30 'relative height' bmse001164 1 80 232.38 'relative height' bmse001164 1 81 57.81 'relative height' bmse001164 1 82 11653.28 'relative height' bmse001164 1 83 60.56 'relative height' bmse001164 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 9.6163 bmse001164 1 2 1 7.3053 bmse001164 1 3 1 7.2883 bmse001164 1 4 1 7.2686 bmse001164 1 5 1 7.2629 bmse001164 1 6 1 7.0074 bmse001164 1 7 1 7.0017 bmse001164 1 8 1 6.9904 bmse001164 1 9 1 6.9847 bmse001164 1 10 1 4.7477 bmse001164 1 11 1 4.6958 bmse001164 1 12 1 4.6857 bmse001164 1 13 1 3.8593 bmse001164 1 14 1 3.8485 bmse001164 1 15 1 3.8409 bmse001164 1 16 1 3.8357 bmse001164 1 17 1 3.8308 bmse001164 1 18 1 3.8246 bmse001164 1 19 1 3.8199 bmse001164 1 20 1 3.3710 bmse001164 1 21 1 3.3127 bmse001164 1 22 1 3.3022 bmse001164 1 23 1 3.2917 bmse001164 1 24 1 3.1766 bmse001164 1 25 1 3.1661 bmse001164 1 26 1 2.5114 bmse001164 1 27 1 2.5078 bmse001164 1 28 1 2.5045 bmse001164 1 29 1 2.4768 bmse001164 1 30 1 2.4705 bmse001164 1 31 1 2.4616 bmse001164 1 32 1 2.4522 bmse001164 1 33 1 2.4437 bmse001164 1 34 1 2.4368 bmse001164 1 35 1 2.3167 bmse001164 1 36 1 2.3045 bmse001164 1 37 1 2.2894 bmse001164 1 38 1 2.2782 bmse001164 1 39 1 2.2712 bmse001164 1 40 1 2.2446 bmse001164 1 41 1 1.8252 bmse001164 1 42 1 1.8189 bmse001164 1 43 1 1.8059 bmse001164 1 44 1 1.8005 bmse001164 1 45 1 1.7785 bmse001164 1 46 1 1.7717 bmse001164 1 47 1 1.7573 bmse001164 1 48 1 1.7509 bmse001164 1 49 1 1.7305 bmse001164 1 50 1 1.7244 bmse001164 1 51 1 1.7098 bmse001164 1 52 1 1.7031 bmse001164 1 53 1 1.6831 bmse001164 1 54 1 1.6648 bmse001164 1 55 1 1.6582 bmse001164 1 56 1 1.6400 bmse001164 1 57 1 1.6335 bmse001164 1 58 1 1.6168 bmse001164 1 59 1 1.6096 bmse001164 1 60 1 1.5974 bmse001164 1 61 1 1.5892 bmse001164 1 62 1 1.5753 bmse001164 1 63 1 1.5644 bmse001164 1 64 1 1.5507 bmse001164 1 65 1 1.4522 bmse001164 1 66 1 1.4446 bmse001164 1 67 1 1.4256 bmse001164 1 68 1 1.4182 bmse001164 1 69 1 1.4093 bmse001164 1 70 1 1.4021 bmse001164 1 71 1 1.3929 bmse001164 1 72 1 1.3848 bmse001164 1 73 1 1.3812 bmse001164 1 74 1 1.3706 bmse001164 1 75 1 1.3123 bmse001164 1 76 1 1.3052 bmse001164 1 77 1 1.2867 bmse001164 1 78 1 1.2793 bmse001164 1 79 1 1.2609 bmse001164 1 80 1 1.2536 bmse001164 1 81 1 0.7759 bmse001164 1 82 1 0.6526 bmse001164 1 83 1 0.5257 bmse001164 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 bmse001164 _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 bmse001164 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 bmse001164 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001164 3 2 bmse001164 3 3 bmse001164 3 4 bmse001164 3 5 bmse001164 3 6 bmse001164 3 7 bmse001164 3 8 bmse001164 3 9 bmse001164 3 10 bmse001164 3 11 bmse001164 3 12 bmse001164 3 13 bmse001164 3 14 bmse001164 3 15 bmse001164 3 16 bmse001164 3 17 bmse001164 3 18 bmse001164 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 0.96 'relative height' bmse001164 3 2 0.72 'relative height' bmse001164 3 3 0.64 'relative height' bmse001164 3 4 1.08 'relative height' bmse001164 3 5 0.95 'relative height' bmse001164 3 6 1.01 'relative height' bmse001164 3 7 1.11 'relative height' bmse001164 3 8 1.32 'relative height' bmse001164 3 9 1.13 'relative height' bmse001164 3 10 1.25 'relative height' bmse001164 3 11 0.84 'relative height' bmse001164 3 12 2.17 'relative height' bmse001164 3 13 1.18 'relative height' bmse001164 3 14 0.38 'relative height' bmse001164 3 15 0.81 'relative height' bmse001164 3 16 0.74 'relative height' bmse001164 3 17 0.80 'relative height' bmse001164 3 18 2.19 'relative height' bmse001164 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 1 197.0900 bmse001164 3 2 1 155.5246 bmse001164 3 3 1 137.7696 bmse001164 3 4 1 132.8318 bmse001164 3 5 1 126.6033 bmse001164 3 6 1 121.1110 bmse001164 3 7 1 111.6002 bmse001164 3 8 1 88.3676 bmse001164 3 9 1 76.3219 bmse001164 3 10 1 46.8432 bmse001164 3 11 1 43.3034 bmse001164 3 12 1 42.9342 bmse001164 3 13 1 41.9071 bmse001164 3 14 1 39.2781 bmse001164 3 15 1 36.0552 bmse001164 3 16 1 33.5366 bmse001164 3 17 1 24.6590 bmse001164 3 18 1 12.0771 bmse001164 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 17 197.0900 1 13 1 1 1 BMET001164 C15 bmse001164 3 10 1 6 46.8432 1 2 1 1 1 BMET001164 C14 bmse001164 3 11 1 15 43.3034 1 11 1 1 1 BMET001164 C7 bmse001164 3 12 1 5 42.9342 1 1 1 1 1 BMET001164 C18 bmse001164 3 13 1 9 41.9071 1 5 1 1 1 BMET001164 C11 bmse001164 3 14 1 7 39.2781 1 3 1 1 1 BMET001164 C12 bmse001164 3 15 1 10 36.0552 1 6 1 1 1 BMET001164 C5 bmse001164 3 16 1 11 33.5366 1 7 1 1 1 BMET001164 C8 bmse001164 3 17 1 13 24.6590 1 9 1 1 1 BMET001164 C4 bmse001164 3 18 1 14 12.0771 1 10 1 1 1 BMET001164 C1 bmse001164 3 2 1 22 155.5246 1 18 1 1 1 BMET001164 C9 bmse001164 3 3 1 16 137.7696 1 12 1 1 1 BMET001164 C10 bmse001164 3 4 1 18 132.8318 1 14 1 1 1 BMET001164 C13 bmse001164 3 5 1 20 126.6033 1 16 1 1 1 BMET001164 C6 bmse001164 3 6 1 19 121.1110 1 15 1 1 1 BMET001164 C3 bmse001164 3 7 1 21 111.6002 1 17 1 1 1 BMET001164 C2 bmse001164 3 8 1 8 88.3676 1 4 1 1 1 BMET001164 C17 bmse001164 3 9 1 12 76.3219 1 8 1 1 1 BMET001164 C16 bmse001164 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 bmse001164 _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 bmse001164 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 bmse001164 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001164 4 2 bmse001164 4 3 bmse001164 4 4 bmse001164 4 5 bmse001164 4 6 bmse001164 4 7 bmse001164 4 8 bmse001164 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 10.05 'relative height' bmse001164 4 2 10.68 'relative height' bmse001164 4 3 13.55 'relative height' bmse001164 4 4 12.96 'relative height' bmse001164 4 5 12.39 'relative height' bmse001164 4 6 12.67 'relative height' bmse001164 4 7 15.00 'relative height' bmse001164 4 8 10.67 'relative height' bmse001164 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 1 126.6056 bmse001164 4 2 1 121.1121 bmse001164 4 3 1 111.6002 bmse001164 4 4 1 88.3683 bmse001164 4 5 1 76.3255 bmse001164 4 6 1 46.8432 bmse001164 4 7 1 41.9073 bmse001164 4 8 1 39.2208 bmse001164 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 bmse001164 _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 bmse001164 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 bmse001164 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001164 5 2 bmse001164 5 3 bmse001164 5 4 bmse001164 5 5 bmse001164 5 6 bmse001164 5 7 bmse001164 5 8 bmse001164 5 9 bmse001164 5 10 bmse001164 5 11 bmse001164 5 12 bmse001164 5 13 bmse001164 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 10.46 'relative height' bmse001164 5 2 11.19 'relative height' bmse001164 5 3 13.92 'relative height' bmse001164 5 4 13.70 'relative height' bmse001164 5 5 12.36 'relative height' bmse001164 5 6 12.64 'relative height' bmse001164 5 7 -8.45 'relative height' bmse001164 5 8 15.00 'relative height' bmse001164 5 9 10.85 'relative height' bmse001164 5 10 -7.44 'relative height' bmse001164 5 11 -8.14 'relative height' bmse001164 5 12 -7.14 'relative height' bmse001164 5 13 14.90 'relative height' bmse001164 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 1 126.6035 bmse001164 5 2 1 121.1105 bmse001164 5 3 1 111.5991 bmse001164 5 4 1 88.3669 bmse001164 5 5 1 76.3242 bmse001164 5 6 1 46.8423 bmse001164 5 7 1 43.3030 bmse001164 5 8 1 41.9064 bmse001164 5 9 1 39.2198 bmse001164 5 10 1 36.0548 bmse001164 5 11 1 33.5373 bmse001164 5 12 1 24.6590 bmse001164 5 13 1 12.0760 bmse001164 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 bmse001164 _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 bmse001164 6 2 H 1 'Full H' 12.99 ppm bmse001164 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 bmse001164 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001164 6 2 bmse001164 6 3 bmse001164 6 4 bmse001164 6 5 bmse001164 6 6 bmse001164 6 7 bmse001164 6 8 bmse001164 6 9 bmse001164 6 10 bmse001164 6 11 bmse001164 6 12 bmse001164 6 13 bmse001164 6 14 bmse001164 6 15 bmse001164 6 16 bmse001164 6 17 bmse001164 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 146475.42 'absolute height' bmse001164 6 2 130100.47 'absolute height' bmse001164 6 3 193438.47 'absolute height' bmse001164 6 4 171240.94 'absolute height' bmse001164 6 5 133580.09 'absolute height' bmse001164 6 6 53574.43 'absolute height' bmse001164 6 7 76788.40 'absolute height' bmse001164 6 8 82632.68 'absolute height' bmse001164 6 9 69960.82 'absolute height' bmse001164 6 10 68151.73 'absolute height' bmse001164 6 11 86227.38 'absolute height' bmse001164 6 12 61390.18 'absolute height' bmse001164 6 13 52653.43 'absolute height' bmse001164 6 14 88257.96 'absolute height' bmse001164 6 15 70027.88 'absolute height' bmse001164 6 16 34654.72 'absolute height' bmse001164 6 17 338925.51 'absolute height' bmse001164 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 1 126.5071 bmse001164 6 1 2 7.2946 bmse001164 6 2 1 120.9765 bmse001164 6 2 2 6.9940 bmse001164 6 3 1 111.5636 bmse001164 6 3 2 7.2658 bmse001164 6 4 1 88.2964 bmse001164 6 4 2 3.2976 bmse001164 6 5 1 76.3250 bmse001164 6 5 2 3.8322 bmse001164 6 6 1 46.8452 bmse001164 6 6 2 1.5876 bmse001164 6 7 1 43.2261 bmse001164 6 7 2 2.2720 bmse001164 6 8 1 43.2770 bmse001164 6 8 2 2.4376 bmse001164 6 9 1 41.7988 bmse001164 6 9 2 2.4751 bmse001164 6 10 1 39.1991 bmse001164 6 10 2 1.7407 bmse001164 6 11 1 36.1407 bmse001164 6 11 2 1.7970 bmse001164 6 12 1 36.1916 bmse001164 6 12 2 1.2751 bmse001164 6 13 1 33.4900 bmse001164 6 13 2 1.6376 bmse001164 6 14 1 33.4390 bmse001164 6 14 2 1.3907 bmse001164 6 15 1 24.6715 bmse001164 6 15 2 2.2970 bmse001164 6 16 1 24.7225 bmse001164 6 16 2 1.3969 bmse001164 6 17 1 12.1360 bmse001164 6 17 2 0.6493 bmse001164 6 stop_ save_