data_bmse000642 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000642 _Entry.Title beta_estradiol _Entry.Version_type update _Entry.Submission_date 2009-10-23 _Entry.Accession_date 2009-10-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-10-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000642 _Entry.BMRB_internal_directory_name beta_estradiol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000642 2 Mark Anderson E. bmse000642 3 John Markley L. bmse000642 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000642 '1H chemical shifts' 22 bmse000642 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 . . 2009-10-23 2009-10-23 original BMRB 'Original spectra from MMC' bmse000642 2 . . 2009-11-30 2009-10-23 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000642 3 . . 2010-11-12 2009-10-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000642 4 . . 2010-11-12 2009-10-23 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000642 5 . . 2010-11-30 2009-10-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000642 6 . . 2011-03-04 2009-10-23 update BMRB 'Fixed peak list ID issue' bmse000642 7 . . 2011-04-04 2009-10-23 update BMRB 'Added Provenance tag to chem_comp' bmse000642 8 . . 2011-04-11 2009-10-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000642 9 . . 2011-09-09 2009-10-23 update BMRB 'Brought up to date with latest Dictionary' bmse000642 10 . . 2011-12-14 2009-10-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000642 11 . . 2011-12-16 2009-10-23 update BMRB 'Standardized solvent' bmse000642 12 . . 2012-09-13 2009-10-23 update BMRB 'Added PubChem SID 111677781 to database loop' bmse000642 13 . . 2012-10-17 2009-10-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000642 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000642 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000642 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000642 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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 D. Wheeler D. L. bmse000642 1 2 T. Barrett T. ? bmse000642 1 3 D. Benson D. A. bmse000642 1 4 S. Bryant S. H. bmse000642 1 5 K. Canese K. ? bmse000642 1 6 V. Chetvenin V. ? bmse000642 1 7 D. Church D. M. bmse000642 1 8 M. DiCuccio M. ? bmse000642 1 9 R. Edgar R. ? bmse000642 1 10 S. Federhen S. ? bmse000642 1 11 L. Geer L. Y. bmse000642 1 12 W. Helmberg W. ? bmse000642 1 13 Y. Kapustin Y. ? bmse000642 1 14 D. Kenton D. L. bmse000642 1 15 O. Khovayko O. ? bmse000642 1 16 D. Lipman D. J. bmse000642 1 17 T. Madden T. L. bmse000642 1 18 D. Maglott D. R. bmse000642 1 19 J. Ostell J. ? bmse000642 1 20 K. Pruitt K. D. bmse000642 1 21 G. Schuler G. D. bmse000642 1 22 L. Schriml L. M. bmse000642 1 23 E. Sequeira E. ? bmse000642 1 24 S. Sherry S. T. bmse000642 1 25 K. Sirotkin K. ? bmse000642 1 26 A. Souvorov A. ? bmse000642 1 27 G. Starchenko G. ? bmse000642 1 28 T. Suzek T. O. bmse000642 1 29 R. Tatusov R. ? bmse000642 1 30 T. Tatusova T. A. bmse000642 1 31 L. Bagner L. ? bmse000642 1 32 E. Yaschenko E. ? bmse000642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000642 _Assembly.ID 1 _Assembly.Name beta-Estradiol _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' 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 beta-Estradiol 1 $beta-Estradiol yes native no no bmse000642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-Estradiol _Entity.Sf_category entity _Entity.Sf_framecode beta-Estradiol _Entity.Entry_ID bmse000642 _Entity.ID 1 _Entity.Name beta-Estradiol _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.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000642 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 bmse000642 _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.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $beta-Estradiol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000642 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 bmse000642 _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 $beta-Estradiol 'chemical synthesis' bmse000642 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 bmse000642 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name beta-Estradiol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000642 _Chem_comp.InChI_code InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H24 O2' _Chem_comp.Formula_weight 272.38196 _Chem_comp.Formula_mono_iso_wt_nat 272.1776300146 _Chem_comp.Formula_mono_iso_wt_13C 290.238017095 _Chem_comp.Formula_mono_iso_wt_15N 272.1776300146 _Chem_comp.Formula_mono_iso_wt_13C_15N 290.238017095 _Chem_comp.Image_file_name bmse000642.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000642.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 17beta-oestradiol synonym bmse000642 1 'Vagifem (TN)' synonym bmse000642 1 (17beta)-estra-1(10),2,4-triene-3,17-diol synonym bmse000642 1 'Estrace (TN)' synonym bmse000642 1 Vivelle synonym bmse000642 1 'Estring (TN)' synonym bmse000642 1 cis-estradiol synonym bmse000642 1 'Vivelle (TN)' synonym bmse000642 1 estra-1,3,5(10)-triene-3,17beta-diol synonym bmse000642 1 'Estrogel (TN)' synonym bmse000642 1 'Estraderm (TN)' synonym bmse000642 1 17beta-Estradiol synonym bmse000642 1 estradiol synonym bmse000642 1 1,3,5-Estratriene-3,17beta-diol synonym bmse000642 1 Estradiol-17beta synonym bmse000642 1 Estrace synonym bmse000642 1 Estring synonym bmse000642 1 Divigel synonym bmse000642 1 Beta-estradiol synonym bmse000642 1 Estrasorb synonym bmse000642 1 Vagifem synonym bmse000642 1 'Divigel (TN)' synonym bmse000642 1 Estraderm synonym bmse000642 1 'Estradiol (JAN/USP/INN)' synonym bmse000642 1 'Estrasorb (TN)' synonym bmse000642 1 3,17beta-Dihydroxy-1,3,5(10)-estratriene synonym bmse000642 1 'Innofem (TN)' synonym bmse000642 1 17beta-estra-1,3,5(10)-triene-3,17-diol synonym bmse000642 1 'Climara (TN)' synonym bmse000642 1 Dihydrofolliculin synonym bmse000642 1 (17beta)-estra-1,3,5(10)-triene-3,17-diol synonym bmse000642 1 Estrogel synonym bmse000642 1 Innofem synonym bmse000642 1 estradiol-17beta synonym bmse000642 1 Estradiol synonym bmse000642 1 17beta-estradiol synonym bmse000642 1 Climara synonym bmse000642 1 beta-Estradiol synonym bmse000642 1 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 ; InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 ; INCHI na na bmse000642 1 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 INCHI ALATIS 3.003 bmse000642 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol PUBCHEM_IUPAC_NAME bmse000642 1 (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000642 1 (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000642 1 (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol PUBCHEM_IUPAC_CAS_NAME bmse000642 1 (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000642 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O bmse000642 1 isomeric C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O bmse000642 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 O20 O 9.1857 2.1128 1 bmse000642 1 O19 O 2.5357 -2.1948 2 bmse000642 1 C18 C 7.9288 0.8575 3 bmse000642 1 C16 C 7.9288 -0.1425 4 bmse000642 1 C15 C 7.0628 -0.6425 5 bmse000642 1 C14 C 6.1968 -0.1425 6 bmse000642 1 C17 C 8.8750 1.1623 7 bmse000642 1 C9 C 7.0628 1.3575 8 bmse000642 1 C6 C 8.8750 -0.4472 9 bmse000642 1 C8 C 6.1968 0.8575 10 bmse000642 1 C7 C 9.4587 0.3575 11 bmse000642 1 C4 C 7.0789 -1.6840 12 bmse000642 1 C1 C 7.9288 1.8575 13 bmse000642 1 C13 C 5.2868 -0.6493 14 bmse000642 1 C2 C 6.1808 -2.2117 15 bmse000642 1 C11 C 5.2787 -1.6909 16 bmse000642 1 C5 C 4.3599 -0.0852 17 bmse000642 1 C10 C 4.3433 -2.2406 18 bmse000642 1 C3 C 3.4121 -0.6132 19 bmse000642 1 C12 C 3.4037 -1.6981 20 bmse000642 1 H41 H 8.0188 -0.9877 21 bmse000642 1 H40 H 7.8022 -1.0618 22 bmse000642 1 H39 H 6.9329 0.2825 23 bmse000642 1 H42 H 9.4875 1.2585 24 bmse000642 1 H36 H 7.4613 1.8325 25 bmse000642 1 H37 H 6.6643 1.8325 26 bmse000642 1 H30 H 8.6240 -1.0141 27 bmse000642 1 H31 H 9.4124 -0.7564 28 bmse000642 1 H34 H 5.9847 1.4401 29 bmse000642 1 H35 H 5.5862 0.7499 30 bmse000642 1 H32 H 9.9195 -0.0572 31 bmse000642 1 H33 H 9.9195 0.7723 32 bmse000642 1 H27 H 7.2969 -2.2644 33 bmse000642 1 H28 H 7.6880 -1.5685 34 bmse000642 1 H23 H 8.5488 1.8575 35 bmse000642 1 H21 H 7.9288 2.4775 36 bmse000642 1 H22 H 7.3088 1.8575 37 bmse000642 1 H24 H 5.7835 -2.6877 38 bmse000642 1 H25 H 6.5818 -2.6846 39 bmse000642 1 H44 H 9.7924 2.2406 40 bmse000642 1 H29 H 4.3719 0.5347 41 bmse000642 1 H38 H 4.3457 -2.8606 42 bmse000642 1 H26 H 2.8787 -0.2970 43 bmse000642 1 H43 H 2.0000 -1.8827 44 bmse000642 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O20 O1 BMRB bmse000642 1 O19 O2 BMRB bmse000642 1 C18 C3 BMRB bmse000642 1 C16 C4 BMRB bmse000642 1 C15 C5 BMRB bmse000642 1 C14 C6 BMRB bmse000642 1 C17 C7 BMRB bmse000642 1 C9 C8 BMRB bmse000642 1 C6 C9 BMRB bmse000642 1 C8 C10 BMRB bmse000642 1 C7 C11 BMRB bmse000642 1 C4 C12 BMRB bmse000642 1 C1 C13 BMRB bmse000642 1 C13 C14 BMRB bmse000642 1 C2 C15 BMRB bmse000642 1 C11 C16 BMRB bmse000642 1 C5 C17 BMRB bmse000642 1 C10 C18 BMRB bmse000642 1 C3 C19 BMRB bmse000642 1 C12 C20 BMRB bmse000642 1 H41 H21 BMRB bmse000642 1 H40 H22 BMRB bmse000642 1 H39 H23 BMRB bmse000642 1 H42 H24 BMRB bmse000642 1 H36 H25 BMRB bmse000642 1 H37 H26 BMRB bmse000642 1 H30 H27 BMRB bmse000642 1 H31 H28 BMRB bmse000642 1 H34 H29 BMRB bmse000642 1 H35 H30 BMRB bmse000642 1 H32 H31 BMRB bmse000642 1 H33 H32 BMRB bmse000642 1 H27 H33 BMRB bmse000642 1 H28 H34 BMRB bmse000642 1 H23 H35 BMRB bmse000642 1 H21 H36 BMRB bmse000642 1 H22 H37 BMRB bmse000642 1 H24 H38 BMRB bmse000642 1 H25 H39 BMRB bmse000642 1 H44 H40 BMRB bmse000642 1 H29 H41 BMRB bmse000642 1 H38 H42 BMRB bmse000642 1 H26 H43 BMRB bmse000642 1 H43 H44 BMRB bmse000642 1 O20 O20 ALATIS bmse000642 1 O19 O19 ALATIS bmse000642 1 C18 C18 ALATIS bmse000642 1 C16 C16 ALATIS bmse000642 1 C15 C15 ALATIS bmse000642 1 C14 C14 ALATIS bmse000642 1 C17 C17 ALATIS bmse000642 1 C9 C9 ALATIS bmse000642 1 C6 C6 ALATIS bmse000642 1 C8 C8 ALATIS bmse000642 1 C7 C7 ALATIS bmse000642 1 C4 C4 ALATIS bmse000642 1 C1 C1 ALATIS bmse000642 1 C13 C13 ALATIS bmse000642 1 C2 C2 ALATIS bmse000642 1 C11 C11 ALATIS bmse000642 1 C5 C5 ALATIS bmse000642 1 C10 C10 ALATIS bmse000642 1 C3 C3 ALATIS bmse000642 1 C12 C12 ALATIS bmse000642 1 H41 H41 ALATIS bmse000642 1 H40 H40 ALATIS bmse000642 1 H39 H39 ALATIS bmse000642 1 H42 H42 ALATIS bmse000642 1 H36 H36 ALATIS bmse000642 1 H37 H37 ALATIS bmse000642 1 H30 H30 ALATIS bmse000642 1 H31 H31 ALATIS bmse000642 1 H34 H34 ALATIS bmse000642 1 H35 H35 ALATIS bmse000642 1 H32 H32 ALATIS bmse000642 1 H33 H33 ALATIS bmse000642 1 H27 H27 ALATIS bmse000642 1 H28 H28 ALATIS bmse000642 1 H23 H23 ALATIS bmse000642 1 H21 H21 ALATIS bmse000642 1 H22 H22 ALATIS bmse000642 1 H24 H24 ALATIS bmse000642 1 H25 H25 ALATIS bmse000642 1 H44 H44 ALATIS bmse000642 1 H29 H29 ALATIS bmse000642 1 H38 H38 ALATIS bmse000642 1 H26 H26 ALATIS bmse000642 1 H43 H43 ALATIS bmse000642 1 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C17 O20 bmse000642 1 2 covalent SING O20 H44 bmse000642 1 3 covalent SING O19 C12 bmse000642 1 4 covalent SING O19 H43 bmse000642 1 5 covalent SING C18 C16 bmse000642 1 6 covalent SING C18 C17 bmse000642 1 7 covalent SING C18 C9 bmse000642 1 8 covalent SING C18 C1 bmse000642 1 9 covalent SING C16 C15 bmse000642 1 10 covalent SING C16 C6 bmse000642 1 11 covalent SING C16 H41 bmse000642 1 12 covalent SING C15 C14 bmse000642 1 13 covalent SING C15 C4 bmse000642 1 14 covalent SING C15 H40 bmse000642 1 15 covalent SING C14 C8 bmse000642 1 16 covalent SING C14 C13 bmse000642 1 17 covalent SING C14 H39 bmse000642 1 18 covalent SING C17 C7 bmse000642 1 19 covalent SING C17 H42 bmse000642 1 20 covalent SING C9 C8 bmse000642 1 21 covalent SING C9 H36 bmse000642 1 22 covalent SING C9 H37 bmse000642 1 23 covalent SING C6 C7 bmse000642 1 24 covalent SING C6 H30 bmse000642 1 25 covalent SING C6 H31 bmse000642 1 26 covalent SING C8 H34 bmse000642 1 27 covalent SING C8 H35 bmse000642 1 28 covalent SING C7 H32 bmse000642 1 29 covalent SING C7 H33 bmse000642 1 30 covalent SING C4 C2 bmse000642 1 31 covalent SING C4 H27 bmse000642 1 32 covalent SING C4 H28 bmse000642 1 33 covalent SING C1 H23 bmse000642 1 34 covalent SING C1 H21 bmse000642 1 35 covalent SING C1 H22 bmse000642 1 36 covalent DOUB C13 C11 bmse000642 1 37 covalent SING C13 C5 bmse000642 1 38 covalent SING C2 C11 bmse000642 1 39 covalent SING C2 H24 bmse000642 1 40 covalent SING C2 H25 bmse000642 1 41 covalent SING C11 C10 bmse000642 1 42 covalent DOUB C5 C3 bmse000642 1 43 covalent SING C5 H29 bmse000642 1 44 covalent DOUB C10 C12 bmse000642 1 45 covalent SING C10 H38 bmse000642 1 46 covalent SING C3 C12 bmse000642 1 47 covalent SING C3 H26 bmse000642 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677781 sid beta-Estradiol 'matching entry' bmse000642 1 no PubChem 5757 cid beta-Estradiol 'matching entry' bmse000642 1 no PubChem 7847173 sid beta-Estradiol 'matching entry' bmse000642 1 no PubChem 57288708 sid beta-Estradiol 'matching entry' bmse000642 1 no PubChem 8143549 sid beta-Estradiol 'matching entry' bmse000642 1 no PubChem 4266382 sid beta-Estradiol 'matching entry' bmse000642 1 no PubChem 24278426 sid beta-Estradiol 'matching entry' bmse000642 1 no PubChem 2384 sid beta-Estradiol 'matching entry' bmse000642 1 no 'CAS Registry' 50-28-2 'registry number' beta-Estradiol 'matching entry' bmse000642 1 no Sigma-Aldrich E8875_SIGMA ? beta-Estradiol 'matching entry' bmse000642 1 no ChEBI CHEBI:16469 ? beta-Estradiol 'matching entry' bmse000642 1 no 'EPA DSSTox' 57773 ? beta-Estradiol 'matching entry' bmse000642 1 no KEGG D00105 'compound ID' beta-Estradiol 'matching entry' bmse000642 1 no LipidMAPS LMST02010001 ? beta-Estradiol 'matching entry' bmse000642 1 no BioCyc CPD-352 ? beta-Estradiol 'matching entry' bmse000642 1 yes MMCD cq_00648 ? beta-Estradiol 'matching entry' bmse000642 1 yes MDL MFCD00003693 ? beta-Estradiol 'matching entry' bmse000642 1 no PDB EST 'Chemical Component' beta-Estradiol 'matching entry' bmse000642 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000642 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000642 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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 beta-Estradiol 'natural abundance' 1 $beta-Estradiol Solute Saturated 1 Sigma beta-Estradiol n/a bmse000642 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000642 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000642 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 bmse000642 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000642 1 temperature 298 K bmse000642 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000642 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000642 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000642 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000642 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000642 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000642 2 Processing bmse000642 2 'Data analysis' bmse000642 2 'Peak picking' bmse000642 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000642 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000642 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000642 3 'Peak picking' bmse000642 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000642 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000642 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000642 4 'Peak picking' bmse000642 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000642 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000642 _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 $Bruker_DMX_400 bmse000642 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000642 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000642 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000642 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000642 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000642 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000642 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000642 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000642 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000642 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000642 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000642 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000642 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000642 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000642 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000642 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000642 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000642 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000642 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000642 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000642 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000642 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000642 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000642 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000642 _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 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000642 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000642 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000642 _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_reference 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 bmse000642 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000642 1 3 '1D 13C' 1 $sample_1 bmse000642 1 4 '1D DEPT90' 1 $sample_1 bmse000642 1 5 '1D DEPT135' 1 $sample_1 bmse000642 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000642 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000642 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000642 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_2 bmse000642 1 stop_ loop_ _Atom_chem_shift.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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C18 C 13 44.374 1 C3 bmse000642 1 2 1 1 1 C16 C 13 51.253 1 C4 bmse000642 1 3 1 1 1 C15 C 13 40.363 1 C5 bmse000642 1 4 1 1 1 C14 C 13 45.255 1 C6 bmse000642 1 5 1 1 1 C17 C 13 82.158 1 C7 bmse000642 1 6 1 1 1 C9 C 13 38.078 1 C8 bmse000642 1 7 1 1 1 C6 C 13 24.123 1 C9 bmse000642 1 8 1 1 1 C8 C 13 27.587 1 C10 bmse000642 1 9 1 1 1 C7 C 13 31.353 1 C11 bmse000642 1 10 1 1 1 C4 C 13 28.472 1 C12 bmse000642 1 11 1 1 1 C1 C 13 11.962 1 C13 bmse000642 1 12 1 1 1 C13 C 13 132.402 1 C14 bmse000642 1 13 1 1 1 C2 C 13 30.658 1 C15 bmse000642 1 14 1 1 1 C11 C 13 138.751 1 C16 bmse000642 1 15 1 1 1 C5 C 13 127.364 1 C17 bmse000642 1 16 1 1 1 C10 C 13 116.274 1 C18 bmse000642 1 17 1 1 1 C3 C 13 113.904 1 C19 bmse000642 1 18 1 1 1 C12 C 13 156.250 1 C20 bmse000642 1 19 1 1 1 H41 H 1 1.347 4 H21 bmse000642 1 20 1 1 1 H40 H 1 1.347 4 H22 bmse000642 1 21 1 1 1 H39 H 1 2.135 1 H23 bmse000642 1 22 1 1 1 H42 H 1 3.662 1 H24 bmse000642 1 23 1 1 1 H36 H 1 1.347 4 H25 bmse000642 1 24 1 1 1 H37 H 1 1.926 4 H26 bmse000642 1 25 1 1 1 H30 H 1 1.347 4 H27 bmse000642 1 26 1 1 1 H31 H 1 1.674 4 H28 bmse000642 1 27 1 1 1 H34 H 1 1.348 4 H29 bmse000642 1 28 1 1 1 H35 H 1 2.287 4 H30 bmse000642 1 29 1 1 1 H32 H 1 1.348 4 H31 bmse000642 1 30 1 1 1 H33 H 1 1.981 4 H32 bmse000642 1 31 1 1 1 H27 H 1 1.348 4 H33 bmse000642 1 32 1 1 1 H28 H 1 1.855 4 H34 bmse000642 1 33 1 1 1 H23 H 1 0.785 1 H35 bmse000642 1 34 1 1 1 H21 H 1 0.785 1 H36 bmse000642 1 35 1 1 1 H22 H 1 0.785 1 H37 bmse000642 1 36 1 1 1 H24 H 1 2.762 1 H38 bmse000642 1 37 1 1 1 H25 H 1 2.762 1 H39 bmse000642 1 38 1 1 1 H29 H 1 7.100 1 H41 bmse000642 1 39 1 1 1 H38 H 1 6.532 1 H42 bmse000642 1 40 1 1 1 H26 H 1 6.598 1 H43 bmse000642 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 23 bmse000642 1 1 24 bmse000642 1 2 25 bmse000642 1 2 26 bmse000642 1 3 27 bmse000642 1 3 28 bmse000642 1 4 29 bmse000642 1 4 30 bmse000642 1 5 31 bmse000642 1 5 32 bmse000642 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000642 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000642 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 2 $software_2 bmse000642 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000642 1 2 bmse000642 1 3 bmse000642 1 4 bmse000642 1 5 bmse000642 1 6 bmse000642 1 7 bmse000642 1 8 bmse000642 1 9 bmse000642 1 10 bmse000642 1 11 bmse000642 1 12 bmse000642 1 13 bmse000642 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000642 1 2 1 integration bmse000642 1 3 1 integration bmse000642 1 4 2 integration bmse000642 1 5 2 integration bmse000642 1 6 1 integration bmse000642 1 7 1 integration bmse000642 1 8 2 integration bmse000642 1 9 0.5 integration bmse000642 1 10 1 integration bmse000642 1 11 1 integration bmse000642 1 12 7 integration bmse000642 1 13 3 integration bmse000642 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.097 d bmse000642 1 2 1 6.595 dd bmse000642 1 3 1 6.529 d bmse000642 1 4 1 3.659 m bmse000642 1 5 1 2.759 m bmse000642 1 6 1 2.284 m bmse000642 1 7 1 2.132 m bmse000642 1 8 1 1.978 m bmse000642 1 9 1 1.923 t bmse000642 1 10 1 1.852 m bmse000642 1 11 1 1.671 m bmse000642 1 12 1 1.344 m bmse000642 1 13 1 0.784 s bmse000642 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.097 1 1 1 H29 bmse000642 1 2 1 6.595 1 1 1 H26 bmse000642 1 3 1 6.529 1 1 1 H38 bmse000642 1 4 1 3.659 1 1 1 H42 bmse000642 1 5 1 2.759 1 1 1 H24 bmse000642 1 5 1 2.759 1 1 1 H25 bmse000642 1 6 1 2.284 1 1 1 H34 bmse000642 1 6 1 2.284 1 1 1 H35 bmse000642 1 7 1 2.132 1 1 1 H39 bmse000642 1 8 1 1.978 1 1 1 H32 bmse000642 1 8 1 1.978 1 1 1 H33 bmse000642 1 9 1 1.923 1 1 1 H36 bmse000642 1 9 1 1.923 1 1 1 H37 bmse000642 1 10 1 1.852 1 1 1 H27 bmse000642 1 10 1 1.852 1 1 1 H28 bmse000642 1 11 1 1.671 1 1 1 H30 bmse000642 1 11 1 1.671 1 1 1 H31 bmse000642 1 12 1 1.344 1 1 1 H41 bmse000642 1 12 1 1.344 1 1 1 H40 bmse000642 1 12 1 1.344 1 1 1 H36 bmse000642 1 12 1 1.344 1 1 1 H37 bmse000642 1 12 1 1.344 1 1 1 H30 bmse000642 1 12 1 1.344 1 1 1 H31 bmse000642 1 12 1 1.344 1 1 1 H34 bmse000642 1 12 1 1.344 1 1 1 H35 bmse000642 1 12 1 1.344 1 1 1 H32 bmse000642 1 12 1 1.344 1 1 1 H33 bmse000642 1 12 1 1.344 1 1 1 H27 bmse000642 1 12 1 1.344 1 1 1 H28 bmse000642 1 13 1 0.784 1 1 1 H23 bmse000642 1 13 1 0.784 1 1 1 H21 bmse000642 1 13 1 0.784 1 1 1 H22 bmse000642 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000642 1 2 bmse000642 1 3 bmse000642 1 4 bmse000642 1 5 bmse000642 1 6 bmse000642 1 7 bmse000642 1 8 bmse000642 1 9 bmse000642 1 10 bmse000642 1 11 bmse000642 1 12 bmse000642 1 13 bmse000642 1 14 bmse000642 1 15 bmse000642 1 16 bmse000642 1 17 bmse000642 1 18 bmse000642 1 19 bmse000642 1 20 bmse000642 1 21 bmse000642 1 22 bmse000642 1 23 bmse000642 1 24 bmse000642 1 25 bmse000642 1 26 bmse000642 1 27 bmse000642 1 28 bmse000642 1 29 bmse000642 1 30 bmse000642 1 31 bmse000642 1 32 bmse000642 1 33 bmse000642 1 34 bmse000642 1 35 bmse000642 1 36 bmse000642 1 37 bmse000642 1 38 bmse000642 1 39 bmse000642 1 40 bmse000642 1 41 bmse000642 1 42 bmse000642 1 43 bmse000642 1 44 bmse000642 1 45 bmse000642 1 46 bmse000642 1 47 bmse000642 1 48 bmse000642 1 49 bmse000642 1 50 bmse000642 1 51 bmse000642 1 52 bmse000642 1 53 bmse000642 1 54 bmse000642 1 55 bmse000642 1 56 bmse000642 1 57 bmse000642 1 58 bmse000642 1 59 bmse000642 1 60 bmse000642 1 61 bmse000642 1 62 bmse000642 1 63 bmse000642 1 64 bmse000642 1 65 bmse000642 1 66 bmse000642 1 67 bmse000642 1 68 bmse000642 1 69 bmse000642 1 70 bmse000642 1 71 bmse000642 1 72 bmse000642 1 73 bmse000642 1 74 bmse000642 1 75 bmse000642 1 76 bmse000642 1 77 bmse000642 1 78 bmse000642 1 79 bmse000642 1 80 bmse000642 1 81 bmse000642 1 82 bmse000642 1 83 bmse000642 1 84 bmse000642 1 85 bmse000642 1 86 bmse000642 1 87 bmse000642 1 88 bmse000642 1 89 bmse000642 1 90 bmse000642 1 91 bmse000642 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 13.553 Height bmse000642 1 2 14.742 Height bmse000642 1 3 8.014 Height bmse000642 1 4 9.370 Height bmse000642 1 5 7.582 Height bmse000642 1 6 8.877 Height bmse000642 1 7 16.029 Height bmse000642 1 8 14.629 Height bmse000642 1 9 3.510 Height bmse000642 1 10 5.610 Height bmse000642 1 11 6.547 Height bmse000642 1 12 10.446 Height bmse000642 1 13 7.296 Height bmse000642 1 14 23.407 Height bmse000642 1 15 12.527 Height bmse000642 1 16 5.395 Height bmse000642 1 17 6.007 Height bmse000642 1 18 13.282 Height bmse000642 1 19 13.985 Height bmse000642 1 20 2.263 Height bmse000642 1 21 2.401 Height bmse000642 1 22 5.477 Height bmse000642 1 23 5.905 Height bmse000642 1 24 3.811 Height bmse000642 1 25 3.647 Height bmse000642 1 26 6.182 Height bmse000642 1 27 6.382 Height bmse000642 1 28 3.491 Height bmse000642 1 29 3.206 Height bmse000642 1 30 3.108 Height bmse000642 1 31 6.267 Height bmse000642 1 32 4.210 Height bmse000642 1 33 5.237 Height bmse000642 1 34 4.404 Height bmse000642 1 35 5.114 Height bmse000642 1 36 5.609 Height bmse000642 1 37 5.687 Height bmse000642 1 38 6.087 Height bmse000642 1 39 5.727 Height bmse000642 1 40 7.508 Height bmse000642 1 41 9.301 Height bmse000642 1 42 6.065 Height bmse000642 1 43 8.828 Height bmse000642 1 44 5.911 Height bmse000642 1 45 5.252 Height bmse000642 1 46 5.603 Height bmse000642 1 47 5.470 Height bmse000642 1 48 4.874 Height bmse000642 1 49 6.004 Height bmse000642 1 50 5.310 Height bmse000642 1 51 5.598 Height bmse000642 1 52 2.195 Height bmse000642 1 53 2.665 Height bmse000642 1 54 3.096 Height bmse000642 1 55 5.186 Height bmse000642 1 56 4.663 Height bmse000642 1 57 5.533 Height bmse000642 1 58 5.520 Height bmse000642 1 59 3.733 Height bmse000642 1 60 2.874 Height bmse000642 1 61 2.975 Height bmse000642 1 62 2.490 Height bmse000642 1 63 2.239 Height bmse000642 1 64 2.884 Height bmse000642 1 65 5.603 Height bmse000642 1 66 4.613 Height bmse000642 1 67 4.658 Height bmse000642 1 68 5.652 Height bmse000642 1 69 5.614 Height bmse000642 1 70 4.882 Height bmse000642 1 71 3.717 Height bmse000642 1 72 6.514 Height bmse000642 1 73 7.348 Height bmse000642 1 74 12.371 Height bmse000642 1 75 10.620 Height bmse000642 1 76 13.548 Height bmse000642 1 77 9.538 Height bmse000642 1 78 10.401 Height bmse000642 1 79 8.279 Height bmse000642 1 80 8.737 Height bmse000642 1 81 12.415 Height bmse000642 1 82 10.425 Height bmse000642 1 83 10.231 Height bmse000642 1 84 9.552 Height bmse000642 1 85 8.394 Height bmse000642 1 86 6.548 Height bmse000642 1 87 6.743 Height bmse000642 1 88 6.235 Height bmse000642 1 89 3.938 Height bmse000642 1 90 3.093 Height bmse000642 1 91 100.755 Height bmse000642 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 7.108 bmse000642 1 2 1 7.087 bmse000642 1 3 1 6.609 bmse000642 1 4 1 6.603 bmse000642 1 5 1 6.587 bmse000642 1 6 1 6.581 bmse000642 1 7 1 6.532 bmse000642 1 8 1 6.526 bmse000642 1 9 1 3.707 bmse000642 1 10 1 3.693 bmse000642 1 11 1 3.685 bmse000642 1 12 1 3.673 bmse000642 1 13 1 3.652 bmse000642 1 14 1 3.641 bmse000642 1 15 1 3.628 bmse000642 1 16 1 2.796 bmse000642 1 17 1 2.780 bmse000642 1 18 1 2.767 bmse000642 1 19 1 2.753 bmse000642 1 20 1 2.727 bmse000642 1 21 1 2.319 bmse000642 1 22 1 2.309 bmse000642 1 23 1 2.302 bmse000642 1 24 1 2.292 bmse000642 1 25 1 2.286 bmse000642 1 26 1 2.276 bmse000642 1 27 1 2.269 bmse000642 1 28 1 2.259 bmse000642 1 29 1 2.159 bmse000642 1 30 1 2.149 bmse000642 1 31 1 2.131 bmse000642 1 32 1 2.104 bmse000642 1 33 1 2.096 bmse000642 1 34 1 2.028 bmse000642 1 35 1 2.019 bmse000642 1 36 1 2.005 bmse000642 1 37 1 1.996 bmse000642 1 38 1 1.986 bmse000642 1 39 1 1.972 bmse000642 1 40 1 1.962 bmse000642 1 41 1 1.953 bmse000642 1 42 1 1.930 bmse000642 1 43 1 1.922 bmse000642 1 44 1 1.915 bmse000642 1 45 1 1.882 bmse000642 1 46 1 1.875 bmse000642 1 47 1 1.867 bmse000642 1 48 1 1.858 bmse000642 1 49 1 1.852 bmse000642 1 50 1 1.844 bmse000642 1 51 1 1.836 bmse000642 1 52 1 1.708 bmse000642 1 53 1 1.700 bmse000642 1 54 1 1.691 bmse000642 1 55 1 1.679 bmse000642 1 56 1 1.671 bmse000642 1 57 1 1.660 bmse000642 1 58 1 1.654 bmse000642 1 59 1 1.648 bmse000642 1 60 1 1.637 bmse000642 1 61 1 1.630 bmse000642 1 62 1 1.546 bmse000642 1 63 1 1.537 bmse000642 1 64 1 1.526 bmse000642 1 65 1 1.516 bmse000642 1 66 1 1.508 bmse000642 1 67 1 1.496 bmse000642 1 68 1 1.484 bmse000642 1 69 1 1.476 bmse000642 1 70 1 1.464 bmse000642 1 71 1 1.454 bmse000642 1 72 1 1.443 bmse000642 1 73 1 1.433 bmse000642 1 74 1 1.402 bmse000642 1 75 1 1.375 bmse000642 1 76 1 1.369 bmse000642 1 77 1 1.351 bmse000642 1 78 1 1.336 bmse000642 1 79 1 1.322 bmse000642 1 80 1 1.307 bmse000642 1 81 1 1.289 bmse000642 1 82 1 1.277 bmse000642 1 83 1 1.258 bmse000642 1 84 1 1.246 bmse000642 1 85 1 1.218 bmse000642 1 86 1 1.201 bmse000642 1 87 1 1.191 bmse000642 1 88 1 1.172 bmse000642 1 89 1 1.162 bmse000642 1 90 1 1.143 bmse000642 1 91 1 0.782 bmse000642 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000642 _Spectral_peak_list.ID 2 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 24038.4615384615 bmse000642 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000642 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000642 2 2 bmse000642 2 3 bmse000642 2 4 bmse000642 2 5 bmse000642 2 6 bmse000642 2 7 bmse000642 2 8 bmse000642 2 9 bmse000642 2 10 bmse000642 2 11 bmse000642 2 12 bmse000642 2 13 bmse000642 2 14 bmse000642 2 15 bmse000642 2 16 bmse000642 2 17 bmse000642 2 18 bmse000642 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 156.013 s bmse000642 2 2 1 138.514 s bmse000642 2 3 1 132.165 s bmse000642 2 4 1 127.127 s bmse000642 2 5 1 116.037 s bmse000642 2 6 1 113.667 s bmse000642 2 7 1 81.921 s bmse000642 2 8 1 51.016 s bmse000642 2 9 1 45.018 s bmse000642 2 10 1 44.137 s bmse000642 2 11 1 40.126 s bmse000642 2 12 1 37.841 s bmse000642 2 13 1 31.116 s bmse000642 2 14 1 30.421 s bmse000642 2 15 1 28.235 s bmse000642 2 16 1 27.350 s bmse000642 2 17 1 23.886 s bmse000642 2 18 1 11.725 s bmse000642 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 156.013 1 1 1 C12 bmse000642 2 2 1 138.514 1 1 1 C11 bmse000642 2 3 1 132.165 1 1 1 C13 bmse000642 2 4 1 127.127 1 1 1 C5 bmse000642 2 5 1 116.037 1 1 1 C10 bmse000642 2 6 1 113.667 1 1 1 C3 bmse000642 2 7 1 81.921 1 1 1 C17 bmse000642 2 8 1 51.016 1 1 1 C16 bmse000642 2 9 1 45.018 1 1 1 C14 bmse000642 2 10 1 44.137 1 1 1 C18 bmse000642 2 11 1 40.126 1 1 1 C15 bmse000642 2 12 1 37.841 1 1 1 C9 bmse000642 2 13 1 31.116 1 1 1 C7 bmse000642 2 14 1 30.421 1 1 1 C2 bmse000642 2 15 1 28.235 1 1 1 C4 bmse000642 2 16 1 27.350 1 1 1 C8 bmse000642 2 17 1 23.886 1 1 1 C6 bmse000642 2 18 1 11.725 1 1 1 C1 bmse000642 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000642 2 2 bmse000642 2 3 bmse000642 2 4 bmse000642 2 5 bmse000642 2 6 bmse000642 2 7 bmse000642 2 8 bmse000642 2 9 bmse000642 2 10 bmse000642 2 11 bmse000642 2 12 bmse000642 2 13 bmse000642 2 14 bmse000642 2 15 bmse000642 2 16 bmse000642 2 17 bmse000642 2 18 bmse000642 2 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 6.846 Height bmse000642 2 2 6.026 Height bmse000642 2 3 4.944 Height bmse000642 2 4 16.860 Height bmse000642 2 5 19.039 Height bmse000642 2 6 15.976 Height bmse000642 2 7 17.996 Height bmse000642 2 8 19.228 Height bmse000642 2 9 17.964 Height bmse000642 2 10 5.662 Height bmse000642 2 11 18.939 Height bmse000642 2 12 20.023 Height bmse000642 2 13 18.359 Height bmse000642 2 14 20.024 Height bmse000642 2 15 15.016 Height bmse000642 2 16 20.056 Height bmse000642 2 17 20.109 Height bmse000642 2 18 13.761 Height bmse000642 2 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 1 156.024 bmse000642 2 2 1 138.526 bmse000642 2 3 1 132.181 bmse000642 2 4 1 127.143 bmse000642 2 5 1 116.055 bmse000642 2 6 1 113.684 bmse000642 2 7 1 81.942 bmse000642 2 8 1 51.041 bmse000642 2 9 1 45.037 bmse000642 2 10 1 44.160 bmse000642 2 11 1 40.146 bmse000642 2 12 1 37.867 bmse000642 2 13 1 31.140 bmse000642 2 14 1 30.441 bmse000642 2 15 1 28.252 bmse000642 2 16 1 27.375 bmse000642 2 17 1 23.913 bmse000642 2 18 1 11.751 bmse000642 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000642 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 24038.4615384615 bmse000642 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 2 $software_2 bmse000642 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000642 3 2 bmse000642 3 3 bmse000642 3 4 bmse000642 3 5 bmse000642 3 6 bmse000642 3 7 bmse000642 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 126.120 s bmse000642 3 2 1 115.031 s bmse000642 3 3 1 112.661 s bmse000642 3 4 1 80.916 s bmse000642 3 5 1 50.011 s bmse000642 3 6 1 44.013 s bmse000642 3 7 1 39.121 s bmse000642 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 126.120 1 1 1 C5 bmse000642 3 2 1 115.031 1 1 1 C10 bmse000642 3 3 1 112.661 1 1 1 C3 bmse000642 3 4 1 80.916 1 1 1 C17 bmse000642 3 5 1 50.011 1 1 1 C16 bmse000642 3 6 1 44.013 1 1 1 C14 bmse000642 3 7 1 39.121 1 1 1 C15 bmse000642 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000642 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 24038.4615384615 bmse000642 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 2 $software_2 bmse000642 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000642 4 2 bmse000642 4 3 bmse000642 4 4 bmse000642 4 5 bmse000642 4 6 bmse000642 4 7 bmse000642 4 8 bmse000642 4 9 bmse000642 4 10 bmse000642 4 11 bmse000642 4 12 bmse000642 4 13 bmse000642 4 14 bmse000642 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 126.121 positive s bmse000642 4 2 1 115.032 positive s bmse000642 4 3 1 112.662 positive s bmse000642 4 4 1 80.917 positive s bmse000642 4 5 1 50.012 positive s bmse000642 4 6 1 44.014 positive s bmse000642 4 7 1 39.122 positive s bmse000642 4 8 1 36.826 negative s bmse000642 4 9 1 30.113 negative s bmse000642 4 10 1 29.416 negative s bmse000642 4 11 1 27.231 negative s bmse000642 4 12 1 26.347 negative s bmse000642 4 13 1 22.882 negative s bmse000642 4 14 1 10.719 positive s bmse000642 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 126.121 1 1 1 C5 bmse000642 4 2 1 115.032 1 1 1 C10 bmse000642 4 3 1 112.662 1 1 1 C3 bmse000642 4 4 1 80.917 1 1 1 C17 bmse000642 4 5 1 50.012 1 1 1 C16 bmse000642 4 6 1 44.014 1 1 1 C14 bmse000642 4 7 1 39.122 1 1 1 C15 bmse000642 4 8 1 36.826 1 1 1 C9 bmse000642 4 9 1 30.113 1 1 1 C7 bmse000642 4 10 1 29.416 1 1 1 C2 bmse000642 4 11 1 27.231 1 1 1 C4 bmse000642 4 12 1 26.347 1 1 1 C8 bmse000642 4 13 1 22.882 1 1 1 C6 bmse000642 4 14 1 10.719 1 1 1 C1 bmse000642 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000642 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000642 5 2 C 13 'Full C' 17961.383026493 bmse000642 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_1 bmse000642 5 3 $software_3 bmse000642 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000642 5 2 bmse000642 5 3 bmse000642 5 4 bmse000642 5 5 bmse000642 5 6 bmse000642 5 7 bmse000642 5 8 bmse000642 5 9 bmse000642 5 10 bmse000642 5 11 bmse000642 5 12 bmse000642 5 13 bmse000642 5 14 bmse000642 5 15 bmse000642 5 16 bmse000642 5 17 bmse000642 5 18 bmse000642 5 19 bmse000642 5 20 bmse000642 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.096 bmse000642 5 1 2 127.140 bmse000642 5 2 1 6.529 bmse000642 5 2 2 116.063 bmse000642 5 3 1 6.592 bmse000642 5 3 2 113.736 bmse000642 5 4 1 3.672 bmse000642 5 4 2 81.997 bmse000642 5 5 1 1.195 bmse000642 5 5 2 51.152 bmse000642 5 6 1 2.128 bmse000642 5 6 2 45.048 bmse000642 5 7 1 1.384 bmse000642 5 7 2 40.242 bmse000642 5 8 1 1.935 bmse000642 5 8 2 37.938 bmse000642 5 9 1 1.248 bmse000642 5 9 2 37.938 bmse000642 5 10 1 1.499 bmse000642 5 10 2 31.229 bmse000642 5 11 1 1.995 bmse000642 5 11 2 31.229 bmse000642 5 12 1 2.762 bmse000642 5 12 2 30.261 bmse000642 5 13 1 2.062 bmse000642 5 13 2 30.261 bmse000642 5 14 1 1.859 bmse000642 5 14 2 28.305 bmse000642 5 15 1 1.286 bmse000642 5 15 2 28.305 bmse000642 5 16 1 1.422 bmse000642 5 16 2 27.458 bmse000642 5 17 1 2.287 bmse000642 5 17 2 27.420 bmse000642 5 18 1 1.671 bmse000642 5 18 2 23.903 bmse000642 5 19 1 1.348 bmse000642 5 19 2 23.903 bmse000642 5 20 1 0.783 bmse000642 5 20 2 11.730 bmse000642 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.096 1 1 1 H29 ? bmse000642 5 1 2 127.140 1 1 1 C5 ? bmse000642 5 2 1 6.529 1 1 1 H38 ? bmse000642 5 2 2 116.063 1 1 1 C10 ? bmse000642 5 3 1 6.592 1 1 1 H26 ? bmse000642 5 3 2 113.736 1 1 1 C3 ? bmse000642 5 4 1 3.672 1 1 1 H42 ? bmse000642 5 4 2 81.997 1 1 1 C17 ? bmse000642 5 5 1 1.195 1 1 1 H41 ? bmse000642 5 5 2 51.152 1 1 1 C16 ? bmse000642 5 6 1 2.128 1 1 1 H39 ? bmse000642 5 6 2 45.048 1 1 1 C14 ? bmse000642 5 7 1 1.384 1 1 1 H40 ? bmse000642 5 7 2 40.242 1 1 1 C15 'Long range coupling with peak(s) to c 4, 6' bmse000642 5 8 1 1.935 1 1 1 H36 ? bmse000642 5 8 1 1.935 1 1 1 H37 ? bmse000642 5 8 2 37.938 1 1 1 C9 ? bmse000642 5 9 1 1.248 1 1 1 H36 ? bmse000642 5 9 1 1.248 1 1 1 H37 ? bmse000642 5 9 2 37.938 1 1 1 C9 ? bmse000642 5 10 1 1.499 1 1 1 H32 ? bmse000642 5 10 1 1.499 1 1 1 H33 ? bmse000642 5 10 2 31.229 1 1 1 C7 'Long range coupling with peak(s) to c 7' bmse000642 5 11 1 1.995 1 1 1 H32 ? bmse000642 5 11 1 1.995 1 1 1 H33 ? bmse000642 5 11 2 31.229 1 1 1 C7 ? bmse000642 5 12 1 2.762 1 1 1 H24 ? bmse000642 5 12 1 2.762 1 1 1 H25 ? bmse000642 5 12 2 30.261 1 1 1 C2 ? bmse000642 5 13 1 2.062 1 1 1 H24 ? bmse000642 5 13 1 2.062 1 1 1 H25 ? bmse000642 5 13 2 30.261 1 1 1 C2 ? bmse000642 5 14 1 1.859 1 1 1 H27 ? bmse000642 5 14 1 1.859 1 1 1 H28 ? bmse000642 5 14 2 28.305 1 1 1 C4 'Long range coupling with peak(s) to c 5' bmse000642 5 15 1 1.286 1 1 1 H27 ? bmse000642 5 15 1 1.286 1 1 1 H28 ? bmse000642 5 15 2 28.305 1 1 1 C4 ? bmse000642 5 16 1 1.422 1 1 1 H34 ? bmse000642 5 16 1 1.422 1 1 1 H35 ? bmse000642 5 16 2 27.458 1 1 1 C8 'Long range coupling with peak(s) to c 6, 8' bmse000642 5 17 1 2.287 1 1 1 H34 ? bmse000642 5 17 1 2.287 1 1 1 H35 ? bmse000642 5 17 2 27.420 1 1 1 C8 ? bmse000642 5 18 1 1.671 1 1 1 H30 ? bmse000642 5 18 1 1.671 1 1 1 H31 ? bmse000642 5 18 2 23.903 1 1 1 C6 ? bmse000642 5 19 1 1.348 1 1 1 H30 ? bmse000642 5 19 1 1.348 1 1 1 H31 ? bmse000642 5 19 2 23.903 1 1 1 C6 ? bmse000642 5 20 1 0.783 1 1 1 H23 ? bmse000642 5 20 1 0.783 1 1 1 H21 ? bmse000642 5 20 1 0.783 1 1 1 H22 ? bmse000642 5 20 2 11.730 1 1 1 C1 ? bmse000642 5 stop_ save_