data_bmse000608 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000608 _Entry.Title coniferin _Entry.Version_type update _Entry.Submission_date 2009-05-27 _Entry.Accession_date 2009-05-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-05-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name coniferin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000608 2 Mark Anderson E. ? bmse000608 3 John Markley L. ? bmse000608 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 bmse000608 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000608 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 27 bmse000608 "1H chemical shifts" 29 bmse000608 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-05-27 2009-05-27 original BMRB "Original spectra from MMC" bmse000608 2 2009-06-09 2009-06-09 update Author "Fixing Assembly and Entity saveframe" bmse000608 3 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000608 4 2010-03-18 2010-03-18 update Author "updated data because of new referencing" bmse000608 5 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000608 6 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000608 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000608 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000608 9 2011-09-20 2011-09-20 update BMRB "Standardized Experiment_file data paths" bmse000608 10 2011-10-14 2011-10-14 update BMRB "Fixed erroneous data paths" bmse000608 11 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000608 12 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000608 13 2012-05-07 2012-05-07 update BMRB "Updating transitions; fixed peak description" bmse000608 14 2012-06-14 2012-06-14 update BMRB "removed existing assignments, existing spectral peaks" bmse000608 15 2012-06-14 2012-06-14 update BMRB "Updating transitions; fixed peak description" bmse000608 16 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000608 17 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165376 to database loop" bmse000608 18 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000608 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000608 _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 _Citation.Details ? 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 D. Wheeler D. L. ? bmse000608 1 2 T. Barrett T. ? ? bmse000608 1 3 D. Benson D. A. ? bmse000608 1 4 S. Bryant S. H. ? bmse000608 1 5 K. Canese K. ? ? bmse000608 1 6 V. Chetvenin V. ? ? bmse000608 1 7 D. Church D. M. ? bmse000608 1 8 M. DiCuccio M. ? ? bmse000608 1 9 R. Edgar R. ? ? bmse000608 1 10 S. Federhen S. ? ? bmse000608 1 11 L. Geer L. Y. ? bmse000608 1 12 W. Helmberg W. ? ? bmse000608 1 13 Y. Kapustin Y. ? ? bmse000608 1 14 D. Kenton D. L. ? bmse000608 1 15 O. Khovayko O. ? ? bmse000608 1 16 D. Lipman D. J. ? bmse000608 1 17 T. Madden T. L. ? bmse000608 1 18 D. Maglott D. R. ? bmse000608 1 19 J. Ostell J. ? ? bmse000608 1 20 K. Pruitt K. D. ? bmse000608 1 21 G. Schuler G. D. ? bmse000608 1 22 L. Schriml L. M. ? bmse000608 1 23 E. Sequeira E. ? ? bmse000608 1 24 S. Sherry S. T. ? bmse000608 1 25 K. Sirotkin K. ? ? bmse000608 1 26 A. Souvorov A. ? ? bmse000608 1 27 G. Starchenko G. ? ? bmse000608 1 28 T. Suzek T. O. ? bmse000608 1 29 R. Tatusov R. ? ? bmse000608 1 30 T. Tatusova T. A. ? bmse000608 1 31 L. Bagner L. ? ? bmse000608 1 32 E. Yaschenko E. ? ? bmse000608 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000608 _Assembly.ID 1 _Assembly.Name coniferin _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 coniferin 1 $coniferin yes native no no ? ? ? bmse000608 1 stop_ save_ save_coniferin _Entity.Sf_category entity _Entity.Sf_framecode coniferin _Entity.Entry_ID bmse000608 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name coniferin _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 bmse000608 1 stop_ save_ 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 bmse000608 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $coniferin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000608 1 stop_ save_ 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 bmse000608 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $coniferin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000608 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000608 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name coniferin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000608 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H22 O8' _Chem_comp.Formula_weight 342.34108 _Chem_comp.Formula_mono_iso_wt_nat 342.131467683 _Chem_comp.Formula_mono_iso_wt_13C 358.1851450878 _Chem_comp.Formula_mono_iso_wt_15N 342.131467683 _Chem_comp.Formula_mono_iso_wt_13C_15N 358.1851450878 _Chem_comp.Image_file_name standards/coniferin/lit/5280372.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/coniferin/lit/5280372.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "coniferyl alcohol-4-O-beta-D-glucopyranoside" synonym bmse000608 1 "4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside" synonym bmse000608 1 coniferin synonym bmse000608 1 "Coniferyl alcohol beta-D-glucoside" synonym bmse000608 1 Coniferin synonym bmse000608 1 "beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl (VAN)" synonym bmse000608 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 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol ; PUBCHEM_IUPAC_NAME bmse000608 1 ; (2S,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000608 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000608 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_CAS_NAME bmse000608 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]oxane-3,4,5-triol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000608 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O bmse000608 1 isomeric COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O bmse000608 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 5.1350 -1.6550 bmse000608 1 O2 O ? ? ? ? 6.8671 -1.6550 bmse000608 1 O3 O ? ? ? ? 5.1350 -4.6550 bmse000608 1 O4 O ? ? ? ? 3.4030 -3.6550 bmse000608 1 O5 O ? ? ? ? 6.8671 -3.6550 bmse000608 1 O6 O ? ? ? ? 2.5369 -2.1550 bmse000608 1 O7 O ? ? ? ? 8.5991 -0.6550 bmse000608 1 O8 O ? ? ? ? 8.5991 4.3450 bmse000608 1 C9 C ? ? ? ? 5.1350 -3.6550 bmse000608 1 C10 C ? ? ? ? 4.2690 -3.1550 bmse000608 1 C11 C ? ? ? ? 6.0010 -3.1550 bmse000608 1 C12 C ? ? ? ? 4.2690 -2.1550 bmse000608 1 C13 C ? ? ? ? 6.0010 -2.1550 bmse000608 1 C14 C ? ? ? ? 3.4030 -1.6550 bmse000608 1 C15 C ? ? ? ? 6.8671 -0.6550 bmse000608 1 C16 C ? ? ? ? 7.7331 -0.1550 bmse000608 1 C17 C ? ? ? ? 6.0010 -0.1550 bmse000608 1 C18 C ? ? ? ? 7.7331 0.8450 bmse000608 1 C19 C ? ? ? ? 6.0010 0.8450 bmse000608 1 C20 C ? ? ? ? 6.8671 1.3450 bmse000608 1 C21 C ? ? ? ? 6.8671 2.3450 bmse000608 1 C22 C ? ? ? ? 9.4651 -0.1550 bmse000608 1 C23 C ? ? ? ? 7.7331 2.8450 bmse000608 1 C24 C ? ? ? ? 7.7331 3.8450 bmse000608 1 H25 H ? ? ? ? 5.6719 -3.9650 bmse000608 1 H26 H ? ? ? ? 4.2690 -3.7750 bmse000608 1 H27 H ? ? ? ? 6.5380 -2.8450 bmse000608 1 H28 H ? ? ? ? 4.2690 -1.5350 bmse000608 1 H29 H ? ? ? ? 6.5380 -2.4650 bmse000608 1 H30 H ? ? ? ? 3.8015 -1.1801 bmse000608 1 H31 H ? ? ? ? 3.0044 -1.1801 bmse000608 1 H32 H ? ? ? ? 4.5981 -4.9650 bmse000608 1 H33 H ? ? ? ? 3.4030 -4.2750 bmse000608 1 H34 H ? ? ? ? 6.8671 -4.2750 bmse000608 1 H35 H ? ? ? ? 2.0000 -1.8450 bmse000608 1 H36 H ? ? ? ? 5.4641 -0.4650 bmse000608 1 H37 H ? ? ? ? 8.2700 1.1550 bmse000608 1 H38 H ? ? ? ? 5.4641 1.1550 bmse000608 1 H39 H ? ? ? ? 6.3301 2.6550 bmse000608 1 H40 H ? ? ? ? 9.7751 -0.6919 bmse000608 1 H41 H ? ? ? ? 10.0021 0.1550 bmse000608 1 H42 H ? ? ? ? 9.1551 0.3819 bmse000608 1 H43 H ? ? ? ? 8.2700 2.5350 bmse000608 1 H44 H ? ? ? ? 7.5210 4.4276 bmse000608 1 H45 H ? ? ? ? 7.1225 3.7373 bmse000608 1 H46 H ? ? ? ? 8.5991 4.9650 bmse000608 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000608 1 O2 O2 ? bmse000608 1 O3 O3 ? bmse000608 1 O4 O4 ? bmse000608 1 O5 O5 ? bmse000608 1 O6 O6 ? bmse000608 1 O7 O7 ? bmse000608 1 O8 O8 ? bmse000608 1 C9 C9 ? bmse000608 1 C10 C10 ? bmse000608 1 C11 C11 ? bmse000608 1 C12 C12 ? bmse000608 1 C13 C13 ? bmse000608 1 C14 C14 ? bmse000608 1 C15 C15 ? bmse000608 1 C16 C16 ? bmse000608 1 C17 C17 ? bmse000608 1 C18 C18 ? bmse000608 1 C19 C19 ? bmse000608 1 C20 C20 ? bmse000608 1 C21 C21 ? bmse000608 1 C22 C22 ? bmse000608 1 C23 C23 ? bmse000608 1 C24 C24 ? bmse000608 1 H25 H25 ? bmse000608 1 H26 H26 ? bmse000608 1 H27 H27 ? bmse000608 1 H28 H28 ? bmse000608 1 H29 H29 ? bmse000608 1 H30 H30 ? bmse000608 1 H31 H31 ? bmse000608 1 H32 H32 ? bmse000608 1 H33 H33 ? bmse000608 1 H34 H34 ? bmse000608 1 H35 H35 ? bmse000608 1 H36 H36 ? bmse000608 1 H37 H37 ? bmse000608 1 H38 H38 ? bmse000608 1 H39 H39 ? bmse000608 1 H40 H40 ? bmse000608 1 H41 H41 ? bmse000608 1 H42 H42 ? bmse000608 1 H43 H43 ? bmse000608 1 H44 H44 ? bmse000608 1 H45 H45 ? bmse000608 1 H46 H46 ? bmse000608 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C12 ? bmse000608 1 2 covalent SING O1 C13 ? bmse000608 1 3 covalent SING C13 O2 ? bmse000608 1 4 covalent SING O2 C15 ? bmse000608 1 5 covalent SING C9 O3 ? bmse000608 1 6 covalent SING O3 H32 ? bmse000608 1 7 covalent SING C10 O4 ? bmse000608 1 8 covalent SING O4 H33 ? bmse000608 1 9 covalent SING C11 O5 ? bmse000608 1 10 covalent SING O5 H34 ? bmse000608 1 11 covalent SING O6 C14 ? bmse000608 1 12 covalent SING O6 H35 ? bmse000608 1 13 covalent SING O7 C16 ? bmse000608 1 14 covalent SING O7 C22 ? bmse000608 1 15 covalent SING O8 C24 ? bmse000608 1 16 covalent SING O8 H46 ? bmse000608 1 17 covalent SING C9 C10 ? bmse000608 1 18 covalent SING C9 C11 ? bmse000608 1 19 covalent SING C9 H25 ? bmse000608 1 20 covalent SING C10 C12 ? bmse000608 1 21 covalent SING C10 H26 ? bmse000608 1 22 covalent SING C11 C13 ? bmse000608 1 23 covalent SING C11 H27 ? bmse000608 1 24 covalent SING C12 C14 ? bmse000608 1 25 covalent SING C12 H28 ? bmse000608 1 26 covalent SING C13 H29 ? bmse000608 1 27 covalent SING C14 H30 ? bmse000608 1 28 covalent SING C14 H31 ? bmse000608 1 29 covalent DOUB C15 C16 ? bmse000608 1 30 covalent SING C15 C17 ? bmse000608 1 31 covalent SING C16 C18 ? bmse000608 1 32 covalent DOUB C17 C19 ? bmse000608 1 33 covalent SING C17 H36 ? bmse000608 1 34 covalent DOUB C18 C20 ? bmse000608 1 35 covalent SING C18 H37 ? bmse000608 1 36 covalent SING C19 C20 ? bmse000608 1 37 covalent SING C19 H38 ? bmse000608 1 38 covalent SING C20 C21 ? bmse000608 1 39 covalent DOUB C21 C23 ? bmse000608 1 40 covalent SING C21 H39 ? bmse000608 1 41 covalent SING C22 H40 ? bmse000608 1 42 covalent SING C22 H41 ? bmse000608 1 43 covalent SING C22 H42 ? bmse000608 1 44 covalent SING C23 C24 ? bmse000608 1 45 covalent SING C23 H43 ? bmse000608 1 46 covalent SING C24 H44 ? bmse000608 1 47 covalent SING C24 H45 ? bmse000608 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165376 sid ? coniferin ? "matching entry" ? bmse000608 1 no PubChem 5280372 cid ? coniferin ? "matching entry" ? bmse000608 1 no PubChem 4023 sid ? coniferin ? "matching entry" ? bmse000608 1 no PubChem 8144693 sid ? coniferin ? "matching entry" ? bmse000608 1 no PubChem 50124621 sid ? coniferin ? "matching entry" ? bmse000608 1 no PubChem 215411 sid ? coniferin ? "matching entry" ? bmse000608 1 no PubChem 57390315 sid ? coniferin ? "matching entry" ? bmse000608 1 no "CAS Registry" 531-29-3 "registry number" ? coniferin ? "matching entry" ? bmse000608 1 no ChEBI CHEBI:16220 ? ? coniferin ? "matching entry" ? bmse000608 1 no KEGG C00761 "compound ID" ? coniferin ? "matching entry" ? bmse000608 1 no BioCyc CPD-1777 ? ? coniferin ? "matching entry" ? bmse000608 1 no NCGC NCGC00179896-01 ? ? coniferin ? "matching entry" ? bmse000608 1 no ChemIDplus 000531293 ? ? coniferin ? "matching entry" ? bmse000608 1 yes MMCD cq_00512 ? ? coniferin ? "matching entry" ? bmse000608 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 bmse000608 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000608 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 coniferin "natural abundance" 1 $coniferin ? Solute Saturated ? ? 1 ? "John Ralph Lab" coniferin n/a bmse000608 1 2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000608 1 3 TMS ? 1 ? ? Reference 0.01 ? ? % ? ? ? ? bmse000608 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000608 _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 pH n/a ? pH bmse000608 1 temperature 298 ? K bmse000608 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000608 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000608 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000608 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000608 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000608 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000608 2 Processing bmse000608 2 "Data analysis" bmse000608 2 "Peak picking" bmse000608 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000608 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000608 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000608 3 Processing bmse000608 3 "Data analysis" bmse000608 3 "Peak picking" bmse000608 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000608 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000608 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000608 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000608 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000608 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000608 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000608 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000608 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000608 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000608 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/coniferin/nmr/bmse000608/1H/* "Time-domain (raw spectral data)" ? bmse000608 1 1 standards/coniferin/nmr/bmse000608/spectra_png/1H.png "Spectral image" ? bmse000608 1 2 standards/coniferin/nmr/bmse000608/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000608 1 2 standards/coniferin/nmr/bmse000608/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000608 1 3 standards/coniferin/nmr/bmse000608/13C/* "Time-domain (raw spectral data)" ? bmse000608 1 3 standards/coniferin/nmr/bmse000608/spectra_png/13C.png "Spectral image" ? bmse000608 1 4 standards/coniferin/nmr/bmse000608/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000608 1 4 standards/coniferin/nmr/bmse000608/spectra_png/DEPT_90.png "Spectral image" ? bmse000608 1 5 standards/coniferin/nmr/bmse000608/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000608 1 5 standards/coniferin/nmr/bmse000608/spectra_png/DEPT_135.png "Spectral image" ? bmse000608 1 6 standards/coniferin/nmr/bmse000608/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000608 1 6 standards/coniferin/nmr/bmse000608/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000608 1 7 standards/coniferin/nmr/bmse000608/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000608 1 7 standards/coniferin/nmr/bmse000608/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000608 1 8 standards/coniferin/nmr/bmse000608/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000608 1 8 standards/coniferin/nmr/bmse000608/spectra_png/HH_COSY.png "Spectral image" ? bmse000608 1 stop_ save_ 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 bmse000608 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000608 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 0.251450200 ? ? ? bmse000608 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse000608 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000608 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000608 1 3 "1D 13C" 1 $sample_1 bmse000608 1 4 "1D DEPT90" 1 $sample_1 bmse000608 1 5 "1D DEPT135" 1 $sample_1 bmse000608 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000608 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000608 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000608 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_3 ? ? bmse000608 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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C9 C 13 77.013 ? ? 4 ? ? ? C9 ? bmse000608 1 2 1 1 1 C9 C 13 76.85 ? ? 4 ? ? ? C9 ? bmse000608 1 3 1 1 1 C9 C 13 69.629 ? ? 4 ? ? ? C9 ? bmse000608 1 4 1 1 1 C10 C 13 77.013 ? ? 4 ? ? ? C10 ? bmse000608 1 5 1 1 1 C10 C 13 76.85 ? ? 4 ? ? ? C10 ? bmse000608 1 6 1 1 1 C10 C 13 69.629 ? ? 4 ? ? ? C10 ? bmse000608 1 7 1 1 1 C11 C 13 73.185 ? ? 1 ? ? ? C11 ? bmse000608 1 8 1 1 1 C12 C 13 77.013 ? ? 4 ? ? ? C12 ? bmse000608 1 9 1 1 1 C12 C 13 76.85 ? ? 4 ? ? ? C12 ? bmse000608 1 10 1 1 1 C12 C 13 69.629 ? ? 4 ? ? ? C12 ? bmse000608 1 11 1 1 1 C13 C 13 99.958 ? ? 1 ? ? ? C13 ? bmse000608 1 12 1 1 1 C14 C 13 61.586 ? ? 4 ? ? ? C14 ? bmse000608 1 13 1 1 1 C14 C 13 60.636 ? ? 4 ? ? ? C14 ? bmse000608 1 14 1 1 1 C15 C 13 145.966 ? ? 1 ? ? ? C15 ? bmse000608 1 15 1 1 1 C16 C 13 148.998 ? ? 1 ? ? ? C16 ? bmse000608 1 16 1 1 1 C17 C 13 115.177 ? ? 1 ? ? ? C17 ? bmse000608 1 17 1 1 1 C18 C 13 109.795 ? ? 1 ? ? ? C18 ? bmse000608 1 18 1 1 1 C19 C 13 118.995 ? ? 1 ? ? ? C19 ? bmse000608 1 19 1 1 1 C20 C 13 130.961 ? ? 1 ? ? ? C20 ? bmse000608 1 20 1 1 1 C21 C 13 128.978 ? ? 4 ? ? ? C21 ? bmse000608 1 21 1 1 1 C21 C 13 128.384 ? ? 4 ? ? ? C21 ? bmse000608 1 22 1 1 1 C22 C 13 55.599 ? ? 1 ? ? ? C22 ? bmse000608 1 23 1 1 1 C22 C 13 55.588 ? ? 1 ? ? ? C22 ? bmse000608 1 24 1 1 1 C23 C 13 128.978 ? ? 4 ? ? ? C23 ? bmse000608 1 25 1 1 1 C23 C 13 128.384 ? ? 4 ? ? ? C23 ? bmse000608 1 26 1 1 1 C24 C 13 61.586 ? ? 4 ? ? ? C24 ? bmse000608 1 27 1 1 1 C24 C 13 60.636 ? ? 4 ? ? ? C24 ? bmse000608 1 28 1 1 1 H25 H 1 3.267 ? ? ? ? ? ? H25 ? bmse000608 1 29 1 1 1 H25 H 1 3.156 ? ? ? ? ? ? H25 ? bmse000608 1 30 1 1 1 H26 H 1 3.267 ? ? ? ? ? ? H26 ? bmse000608 1 31 1 1 1 H26 H 1 3.156 ? ? ? ? ? ? H26 ? bmse000608 1 32 1 1 1 H28 H 1 3.267 ? ? ? ? ? ? H28 ? bmse000608 1 33 1 1 1 H28 H 1 3.156 ? ? ? ? ? ? H28 ? bmse000608 1 34 1 1 1 H29 H 1 4.885 ? ? ? ? ? ? H29 ? bmse000608 1 35 1 1 1 H30 H 1 4.094 ? ? ? ? ? ? H30 ? bmse000608 1 36 1 1 1 H30 H 1 3.661 ? ? ? ? ? ? H30 ? bmse000608 1 37 1 1 1 H30 H 1 3.444 ? ? ? ? ? ? H30 ? bmse000608 1 38 1 1 1 H31 H 1 4.094 ? ? ? ? ? ? H31 ? bmse000608 1 39 1 1 1 H31 H 1 3.661 ? ? ? ? ? ? H31 ? bmse000608 1 40 1 1 1 H31 H 1 3.444 ? ? ? ? ? ? H31 ? bmse000608 1 41 1 1 1 H36 H 1 7.013 ? ? ? ? ? ? H36 ? bmse000608 1 42 1 1 1 H37 H 1 7.058 ? ? ? ? ? ? H37 ? bmse000608 1 43 1 1 1 H38 H 1 6.889 ? ? ? ? ? ? H38 ? bmse000608 1 44 1 1 1 H39 H 1 6.468 ? ? ? ? ? ? H39 ? bmse000608 1 45 1 1 1 H39 H 1 6.281 ? ? ? ? ? ? H39 ? bmse000608 1 46 1 1 1 H40 H 1 3.781 ? ? ? ? ? ? H40 ? bmse000608 1 47 1 1 1 H41 H 1 3.781 ? ? ? ? ? ? H41 ? bmse000608 1 48 1 1 1 H42 H 1 3.781 ? ? ? ? ? ? H42 ? bmse000608 1 49 1 1 1 H43 H 1 6.468 ? ? ? ? ? ? H43 ? bmse000608 1 50 1 1 1 H43 H 1 6.281 ? ? ? ? ? ? H43 ? bmse000608 1 51 1 1 1 H44 H 1 4.094 ? ? ? ? ? ? H44 ? bmse000608 1 52 1 1 1 H44 H 1 3.661 ? ? ? ? ? ? H44 ? bmse000608 1 53 1 1 1 H44 H 1 3.444 ? ? ? ? ? ? H44 ? bmse000608 1 54 1 1 1 H45 H 1 4.094 ? ? ? ? ? ? H45 ? bmse000608 1 55 1 1 1 H45 H 1 3.661 ? ? ? ? ? ? H45 ? bmse000608 1 56 1 1 1 H45 H 1 3.444 ? ? ? ? ? ? H45 ? bmse000608 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 1 bmse000608 1 1 4 bmse000608 1 1 8 bmse000608 1 2 2 bmse000608 1 2 5 bmse000608 1 2 9 bmse000608 1 3 3 bmse000608 1 3 6 bmse000608 1 3 10 bmse000608 1 4 12 bmse000608 1 4 26 bmse000608 1 5 13 bmse000608 1 5 27 bmse000608 1 6 20 bmse000608 1 6 24 bmse000608 1 7 21 bmse000608 1 7 25 bmse000608 1 8 28 bmse000608 1 8 30 bmse000608 1 8 32 bmse000608 1 9 29 bmse000608 1 9 31 bmse000608 1 9 33 bmse000608 1 10 34 bmse000608 1 11 35 bmse000608 1 11 38 bmse000608 1 11 51 bmse000608 1 11 54 bmse000608 1 12 36 bmse000608 1 12 39 bmse000608 1 12 52 bmse000608 1 12 55 bmse000608 1 13 37 bmse000608 1 13 40 bmse000608 1 13 53 bmse000608 1 13 56 bmse000608 1 14 41 bmse000608 1 15 42 bmse000608 1 16 43 bmse000608 1 17 44 bmse000608 1 17 49 bmse000608 1 18 45 bmse000608 1 18 50 bmse000608 1 19 46 bmse000608 1 19 47 bmse000608 1 19 48 bmse000608 1 stop_ save_ 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 bmse000608 _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 ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000608 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000608 1 3 $software_3 ? ? bmse000608 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000608 1 2 ? ? bmse000608 1 3 ? ? bmse000608 1 4 ? ? bmse000608 1 5 ? ? bmse000608 1 6 ? ? bmse000608 1 7 ? ? bmse000608 1 8 ? ? bmse000608 1 9 ? ? bmse000608 1 10 ? ? bmse000608 1 11 ? ? bmse000608 1 12 ? ? bmse000608 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000608 1 2 1 0.5 integration bmse000608 1 3 1 0.5 integration bmse000608 1 4 1 0.5 integration bmse000608 1 5 1 0.5 integration bmse000608 1 6 1 0.5 integration bmse000608 1 7 1 0.5 integration bmse000608 1 8 3 0.5 integration bmse000608 1 9 1 0.5 integration bmse000608 1 10 1 0.5 integration bmse000608 1 11 3.4 ? integration bmse000608 1 12 1 0.5 integration bmse000608 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.058 ? ? ? ? bmse000608 1 2 1 7.013 ? ? ? d bmse000608 1 3 1 6.889 ? ? ? m bmse000608 1 4 1 6.468 ? ? ? d bmse000608 1 5 1 6.281 ? ? ? m bmse000608 1 6 1 4.885 ? ? ? d bmse000608 1 7 1 4.094 ? ? ? t bmse000608 1 8 1 3.781 ? ? ? s bmse000608 1 9 1 3.661 ? ? ? m bmse000608 1 10 1 3.444 ? ? ? qn bmse000608 1 11 1 3.267 ? ? ? m bmse000608 1 12 1 3.156 ? ? ? m bmse000608 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _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 ? ? 7.058 ? ? ? 1 1 1 1 H37 ? bmse000608 1 2 1 ? ? 7.013 ? ? ? 1 1 1 1 H36 ? bmse000608 1 3 1 ? ? 6.889 ? ? ? 1 1 1 1 H38 ? bmse000608 1 4 1 ? ? 6.468 ? ? ? 1 1 1 1 H39 ? bmse000608 1 4 1 ? ? 6.468 ? ? ? 1 1 1 1 H43 ? bmse000608 1 5 1 ? ? 6.281 ? ? ? 1 1 1 1 H39 ? bmse000608 1 5 1 ? ? 6.281 ? ? ? 1 1 1 1 H43 ? bmse000608 1 6 1 ? ? 4.885 ? ? ? 1 1 1 1 H29 ? bmse000608 1 7 1 ? ? 4.094 ? ? ? 1 1 1 1 H30 ? bmse000608 1 7 1 ? ? 4.094 ? ? ? 1 1 1 1 H31 ? bmse000608 1 7 1 ? ? 4.094 ? ? ? 1 1 1 1 H44 ? bmse000608 1 7 1 ? ? 4.094 ? ? ? 1 1 1 1 H45 ? bmse000608 1 8 1 ? ? 3.781 ? ? ? 1 1 1 1 H40 ? bmse000608 1 8 1 ? ? 3.781 ? ? ? 1 1 1 1 H41 ? bmse000608 1 8 1 ? ? 3.781 ? ? ? 1 1 1 1 H42 ? bmse000608 1 9 1 ? ? 3.661 ? ? ? 1 1 1 1 H30 ? bmse000608 1 9 1 ? ? 3.661 ? ? ? 1 1 1 1 H31 ? bmse000608 1 9 1 ? ? 3.661 ? ? ? 1 1 1 1 H44 ? bmse000608 1 9 1 ? ? 3.661 ? ? ? 1 1 1 1 H45 ? bmse000608 1 10 1 ? ? 3.444 ? ? ? 1 1 1 1 H30 ? bmse000608 1 10 1 ? ? 3.444 ? ? ? 1 1 1 1 H31 ? bmse000608 1 10 1 ? ? 3.444 ? ? ? 1 1 1 1 H44 ? bmse000608 1 10 1 ? ? 3.444 ? ? ? 1 1 1 1 H45 ? bmse000608 1 11 1 ? ? 3.267 ? ? ? 1 1 1 1 H25 ? bmse000608 1 11 1 ? ? 3.267 ? ? ? 1 1 1 1 H26 ? bmse000608 1 11 1 ? ? 3.267 ? ? ? 1 1 1 1 H28 ? bmse000608 1 12 1 ? ? 3.156 ? ? ? 1 1 1 1 H25 ? bmse000608 1 12 1 ? ? 3.156 ? ? ? 1 1 1 1 H26 ? bmse000608 1 12 1 ? ? 3.156 ? ? ? 1 1 1 1 H28 ? bmse000608 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000608 1 2 ? ? bmse000608 1 3 ? ? bmse000608 1 4 ? ? bmse000608 1 5 ? ? bmse000608 1 6 ? ? bmse000608 1 7 ? ? bmse000608 1 8 ? ? bmse000608 1 9 ? ? bmse000608 1 10 ? ? bmse000608 1 11 ? ? bmse000608 1 12 ? ? bmse000608 1 13 ? ? bmse000608 1 14 ? ? bmse000608 1 15 ? ? bmse000608 1 16 ? ? bmse000608 1 17 ? ? bmse000608 1 18 ? ? bmse000608 1 19 ? ? bmse000608 1 20 ? ? bmse000608 1 21 ? ? bmse000608 1 22 ? ? bmse000608 1 23 ? ? bmse000608 1 24 ? ? bmse000608 1 25 ? ? bmse000608 1 26 ? ? bmse000608 1 27 ? ? bmse000608 1 28 ? ? bmse000608 1 29 ? ? bmse000608 1 30 ? ? bmse000608 1 31 ? ? bmse000608 1 32 ? ? bmse000608 1 33 ? ? bmse000608 1 34 ? ? bmse000608 1 35 ? ? bmse000608 1 36 ? ? bmse000608 1 37 ? ? bmse000608 1 38 ? ? bmse000608 1 39 ? ? bmse000608 1 40 ? ? bmse000608 1 41 ? ? bmse000608 1 42 ? ? bmse000608 1 43 ? ? bmse000608 1 44 ? ? bmse000608 1 45 ? ? bmse000608 1 46 ? ? bmse000608 1 47 ? ? bmse000608 1 48 ? ? bmse000608 1 49 ? ? bmse000608 1 50 ? ? bmse000608 1 51 ? ? bmse000608 1 52 ? ? bmse000608 1 53 ? ? bmse000608 1 54 ? ? bmse000608 1 55 ? ? bmse000608 1 56 ? ? bmse000608 1 57 ? ? bmse000608 1 58 ? ? bmse000608 1 59 ? ? bmse000608 1 60 ? ? bmse000608 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.14 ? Height bmse000608 1 2 2.20 ? Height bmse000608 1 3 1.65 ? Height bmse000608 1 4 2.13 ? Height bmse000608 1 5 1.20 ? Height bmse000608 1 6 1.17 ? Height bmse000608 1 7 0.98 ? Height bmse000608 1 8 0.93 ? Height bmse000608 1 9 0.91 ? Height bmse000608 1 10 1.31 ? Height bmse000608 1 11 0.59 ? Height bmse000608 1 12 1.21 ? Height bmse000608 1 13 0.60 ? Height bmse000608 1 14 0.43 ? Height bmse000608 1 15 0.88 ? Height bmse000608 1 16 0.45 ? Height bmse000608 1 17 1.56 ? Height bmse000608 1 18 1.64 ? Height bmse000608 1 19 1.52 ? Height bmse000608 1 20 1.56 ? Height bmse000608 1 21 1.87 ? Height bmse000608 1 22 1.92 ? Height bmse000608 1 23 0.98 ? Height bmse000608 1 24 1.00 ? Height bmse000608 1 25 0.50 ? Height bmse000608 1 26 1.05 ? Height bmse000608 1 27 0.56 ? Height bmse000608 1 28 0.59 ? Height bmse000608 1 29 1.03 ? Height bmse000608 1 30 0.63 ? Height bmse000608 1 31 1.32 ? Height bmse000608 1 32 2.35 ? Height bmse000608 1 33 2.33 ? Height bmse000608 1 34 1.36 ? Height bmse000608 1 35 11.87 ? Height bmse000608 1 36 0.52 ? Height bmse000608 1 37 0.52 ? Height bmse000608 1 38 0.57 ? Height bmse000608 1 39 0.69 ? Height bmse000608 1 40 0.65 ? Height bmse000608 1 41 0.66 ? Height bmse000608 1 42 0.83 ? Height bmse000608 1 43 0.92 ? Height bmse000608 1 44 0.74 ? Height bmse000608 1 45 15.00 ? Height bmse000608 1 46 0.66 ? Height bmse000608 1 47 0.66 ? Height bmse000608 1 48 0.62 ? Height bmse000608 1 49 0.84 ? Height bmse000608 1 50 0.86 ? Height bmse000608 1 51 0.79 ? Height bmse000608 1 52 0.74 ? Height bmse000608 1 53 0.86 ? Height bmse000608 1 54 1.38 ? Height bmse000608 1 55 1.77 ? Height bmse000608 1 56 1.65 ? Height bmse000608 1 57 0.94 ? Height bmse000608 1 58 0.60 ? Height bmse000608 1 59 0.69 ? Height bmse000608 1 60 0.65 ? Height bmse000608 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.0590 ? bmse000608 1 2 1 7.0556 ? bmse000608 1 3 1 7.0225 ? bmse000608 1 4 1 7.0057 ? bmse000608 1 5 1 6.8986 ? bmse000608 1 6 1 6.8951 ? bmse000608 1 7 1 6.8818 ? bmse000608 1 8 1 6.8783 ? bmse000608 1 9 1 6.4840 ? bmse000608 1 10 1 6.4521 ? bmse000608 1 11 1 6.3068 ? bmse000608 1 12 1 6.2964 ? bmse000608 1 13 1 6.2860 ? bmse000608 1 14 1 6.2750 ? bmse000608 1 15 1 6.2646 ? bmse000608 1 16 1 6.2542 ? bmse000608 1 17 1 5.2162 ? bmse000608 1 18 1 5.2061 ? bmse000608 1 19 1 5.0684 ? bmse000608 1 20 1 5.0593 ? bmse000608 1 21 1 5.0029 ? bmse000608 1 22 1 4.9924 ? bmse000608 1 23 1 4.8934 ? bmse000608 1 24 1 4.8789 ? bmse000608 1 25 1 4.8225 ? bmse000608 1 26 1 4.8115 ? bmse000608 1 27 1 4.8006 ? bmse000608 1 28 1 4.5354 ? bmse000608 1 29 1 4.5235 ? bmse000608 1 30 1 4.5124 ? bmse000608 1 31 1 4.1028 ? bmse000608 1 32 1 4.0948 ? bmse000608 1 33 1 4.0924 ? bmse000608 1 34 1 4.0843 ? bmse000608 1 35 1 3.7808 ? bmse000608 1 36 1 3.6765 ? bmse000608 1 37 1 3.6698 ? bmse000608 1 38 1 3.6660 ? bmse000608 1 39 1 3.6564 ? bmse000608 1 40 1 3.6529 ? bmse000608 1 41 1 3.6461 ? bmse000608 1 42 1 3.4561 ? bmse000608 1 43 1 3.4442 ? bmse000608 1 44 1 3.4326 ? bmse000608 1 45 1 3.3311 ? bmse000608 1 46 1 3.3062 ? bmse000608 1 47 1 3.3026 ? bmse000608 1 48 1 3.2949 ? bmse000608 1 49 1 3.2869 ? bmse000608 1 50 1 3.2831 ? bmse000608 1 51 1 3.2758 ? bmse000608 1 52 1 3.2719 ? bmse000608 1 53 1 3.2616 ? bmse000608 1 54 1 3.2510 ? bmse000608 1 55 1 3.2451 ? bmse000608 1 56 1 3.2407 ? bmse000608 1 57 1 3.2312 ? bmse000608 1 58 1 3.1639 ? bmse000608 1 59 1 3.1567 ? bmse000608 1 60 1 3.1456 ? bmse000608 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 bmse000608 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000608 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000608 2 3 $software_3 ? ? bmse000608 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000608 2 2 ? ? bmse000608 2 3 ? ? bmse000608 2 4 ? ? bmse000608 2 5 ? ? bmse000608 2 6 ? ? bmse000608 2 7 ? ? bmse000608 2 8 ? ? bmse000608 2 9 ? ? bmse000608 2 10 ? ? bmse000608 2 11 ? ? bmse000608 2 12 ? ? bmse000608 2 13 ? ? bmse000608 2 14 ? ? bmse000608 2 15 ? ? bmse000608 2 16 ? ? bmse000608 2 17 ? ? bmse000608 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 148.998 ? ? ? ? bmse000608 2 2 1 145.966 ? ? ? ? bmse000608 2 3 1 130.961 ? ? ? ? bmse000608 2 4 1 128.978 ? ? ? ? bmse000608 2 5 1 128.384 ? ? ? ? bmse000608 2 6 1 118.995 ? ? ? ? bmse000608 2 7 1 115.177 ? ? ? ? bmse000608 2 8 1 109.795 ? ? ? ? bmse000608 2 9 1 99.958 ? ? ? ? bmse000608 2 10 1 77.014 ? ? ? ? bmse000608 2 11 1 76.853 ? ? ? ? bmse000608 2 12 1 73.185 ? ? ? ? bmse000608 2 13 1 69.629 ? ? ? ? bmse000608 2 14 1 61.586 ? ? ? ? bmse000608 2 15 1 60.636 ? ? ? ? bmse000608 2 16 1 55.599 ? ? ? ? bmse000608 2 17 1 55.588 ? ? ? ? bmse000608 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _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 ? ? 148.998 ? ? ? 1 1 1 1 C16 1 bmse000608 2 2 1 ? ? 145.966 ? ? ? 1 1 1 1 C15 1 bmse000608 2 3 1 ? ? 130.961 ? ? ? 1 1 1 1 C20 1 bmse000608 2 4 1 ? ? 128.978 ? ? ? 1 1 1 1 C21 4 bmse000608 2 4 1 ? ? 128.978 ? ? ? 1 1 1 1 C23 4 bmse000608 2 5 1 ? ? 128.384 ? ? ? 1 1 1 1 C21 4 bmse000608 2 5 1 ? ? 128.384 ? ? ? 1 1 1 1 C23 4 bmse000608 2 6 1 ? ? 118.995 ? ? ? 1 1 1 1 C19 1 bmse000608 2 7 1 ? ? 115.177 ? ? ? 1 1 1 1 C17 1 bmse000608 2 8 1 ? ? 109.795 ? ? ? 1 1 1 1 C18 1 bmse000608 2 9 1 ? ? 99.958 ? ? ? 1 1 1 1 C13 1 bmse000608 2 10 1 ? ? 77.014 ? ? ? 1 1 1 1 C10 4 bmse000608 2 10 1 ? ? 77.014 ? ? ? 1 1 1 1 C12 4 bmse000608 2 10 1 ? ? 77.014 ? ? ? 1 1 1 1 C9 4 bmse000608 2 11 1 ? ? 76.853 ? ? ? 1 1 1 1 C10 4 bmse000608 2 11 1 ? ? 76.853 ? ? ? 1 1 1 1 C12 4 bmse000608 2 11 1 ? ? 76.853 ? ? ? 1 1 1 1 C9 4 bmse000608 2 12 1 ? ? 73.185 ? ? ? 1 1 1 1 C11 1 bmse000608 2 13 1 ? ? 69.629 ? ? ? 1 1 1 1 C10 4 bmse000608 2 13 1 ? ? 69.629 ? ? ? 1 1 1 1 C12 4 bmse000608 2 13 1 ? ? 69.629 ? ? ? 1 1 1 1 C9 4 bmse000608 2 14 1 ? ? 61.586 ? ? ? 1 1 1 1 C14 4 bmse000608 2 14 1 ? ? 61.586 ? ? ? 1 1 1 1 C24 4 bmse000608 2 15 1 ? ? 60.636 ? ? ? 1 1 1 1 C14 4 bmse000608 2 15 1 ? ? 60.636 ? ? ? 1 1 1 1 C24 4 bmse000608 2 16 1 ? ? 55.599 ? ? ? 1 1 1 1 C22 1 bmse000608 2 17 1 ? ? 55.588 ? ? ? 1 1 1 1 C22 1 bmse000608 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000608 2 2 ? ? bmse000608 2 3 ? ? bmse000608 2 4 ? ? bmse000608 2 5 ? ? bmse000608 2 6 ? ? bmse000608 2 7 ? ? bmse000608 2 8 ? ? bmse000608 2 9 ? ? bmse000608 2 10 ? ? bmse000608 2 11 ? ? bmse000608 2 12 ? ? bmse000608 2 13 ? ? bmse000608 2 14 ? ? bmse000608 2 15 ? ? bmse000608 2 16 ? ? bmse000608 2 17 ? ? bmse000608 2 18 ? ? bmse000608 2 19 ? ? bmse000608 2 20 ? ? bmse000608 2 21 ? ? bmse000608 2 22 ? ? bmse000608 2 23 ? ? bmse000608 2 24 ? ? bmse000608 2 25 ? ? bmse000608 2 26 ? ? bmse000608 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.49 ? Height bmse000608 2 2 1.49 ? Height bmse000608 2 3 0.28 ? Height bmse000608 2 4 1.52 ? Height bmse000608 2 5 0.73 ? Height bmse000608 2 6 0.29 ? Height bmse000608 2 7 0.73 ? Height bmse000608 2 8 0.43 ? Height bmse000608 2 9 0.63 ? Height bmse000608 2 10 0.58 ? Height bmse000608 2 11 0.59 ? Height bmse000608 2 12 0.47 ? Height bmse000608 2 13 0.49 ? Height bmse000608 2 14 0.47 ? Height bmse000608 2 15 1.24 ? Height bmse000608 2 16 1.05 ? Height bmse000608 2 17 1.03 ? Height bmse000608 2 18 1.04 ? Height bmse000608 2 19 0.86 ? Height bmse000608 2 20 1.25 ? Height bmse000608 2 21 0.47 ? Height bmse000608 2 22 0.30 ? Height bmse000608 2 23 0.60 ? Height bmse000608 2 24 0.37 ? Height bmse000608 2 25 0.89 ? Height bmse000608 2 26 0.88 ? Height bmse000608 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 148.9980 ? bmse000608 2 2 1 145.9662 ? bmse000608 2 3 1 130.9698 ? bmse000608 2 4 1 130.9614 ? bmse000608 2 5 1 128.9781 ? bmse000608 2 6 1 128.9598 ? bmse000608 2 7 1 128.3843 ? bmse000608 2 8 1 119.0089 ? bmse000608 2 9 1 118.9950 ? bmse000608 2 10 1 115.1826 ? bmse000608 2 11 1 115.1771 ? bmse000608 2 12 1 109.8039 ? bmse000608 2 13 1 109.7952 ? bmse000608 2 14 1 109.7874 ? bmse000608 2 15 1 99.9577 ? bmse000608 2 16 1 77.0135 ? bmse000608 2 17 1 76.8525 ? bmse000608 2 18 1 73.1853 ? bmse000608 2 19 1 69.6293 ? bmse000608 2 20 1 61.5863 ? bmse000608 2 21 1 61.5771 ? bmse000608 2 22 1 61.5703 ? bmse000608 2 23 1 60.6357 ? bmse000608 2 24 1 60.6271 ? bmse000608 2 25 1 55.5992 ? bmse000608 2 26 1 55.5882 ? bmse000608 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 bmse000608 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000608 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000608 3 3 $software_3 ? ? bmse000608 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000608 3 2 ? ? bmse000608 3 3 ? ? bmse000608 3 4 ? ? bmse000608 3 5 ? ? bmse000608 3 6 ? ? bmse000608 3 7 ? ? bmse000608 3 8 ? ? bmse000608 3 9 ? ? bmse000608 3 10 ? ? bmse000608 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.977 ? ? ? ? bmse000608 3 2 1 128.393 ? ? ? ? bmse000608 3 3 1 119.003 ? ? ? ? bmse000608 3 4 1 115.176 ? ? ? ? bmse000608 3 5 1 109.793 ? ? ? ? bmse000608 3 6 1 99.959 ? ? ? ? bmse000608 3 7 1 77.019 ? ? ? ? bmse000608 3 8 1 76.859 ? ? ? ? bmse000608 3 9 1 73.189 ? ? ? ? bmse000608 3 10 1 69.633 ? ? ? ? bmse000608 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _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 ? ? 128.977 ? ? ? 1 1 1 1 C21 4 bmse000608 3 1 1 ? ? 128.977 ? ? ? 1 1 1 1 C23 4 bmse000608 3 2 1 ? ? 128.393 ? ? ? 1 1 1 1 C21 4 bmse000608 3 2 1 ? ? 128.393 ? ? ? 1 1 1 1 C23 4 bmse000608 3 3 1 ? ? 119.003 ? ? ? 1 1 1 1 C19 1 bmse000608 3 4 1 ? ? 115.176 ? ? ? 1 1 1 1 C17 1 bmse000608 3 5 1 ? ? 109.793 ? ? ? 1 1 1 1 C18 1 bmse000608 3 6 1 ? ? 99.959 ? ? ? 1 1 1 1 C13 1 bmse000608 3 7 1 ? ? 77.019 ? ? ? 1 1 1 1 C10 4 bmse000608 3 7 1 ? ? 77.019 ? ? ? 1 1 1 1 C12 4 bmse000608 3 7 1 ? ? 77.019 ? ? ? 1 1 1 1 C9 4 bmse000608 3 8 1 ? ? 76.859 ? ? ? 1 1 1 1 C10 4 bmse000608 3 8 1 ? ? 76.859 ? ? ? 1 1 1 1 C12 4 bmse000608 3 8 1 ? ? 76.859 ? ? ? 1 1 1 1 C9 4 bmse000608 3 9 1 ? ? 73.189 ? ? ? 1 1 1 1 C11 1 bmse000608 3 10 1 ? ? 69.633 ? ? ? 1 1 1 1 C10 4 bmse000608 3 10 1 ? ? 69.633 ? ? ? 1 1 1 1 C12 4 bmse000608 3 10 1 ? ? 69.633 ? ? ? 1 1 1 1 C9 4 bmse000608 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 bmse000608 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000608 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000608 4 3 $software_3 ? ? bmse000608 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000608 4 2 ? ? bmse000608 4 3 ? ? bmse000608 4 4 ? ? bmse000608 4 5 ? ? bmse000608 4 6 ? ? bmse000608 4 7 ? ? bmse000608 4 8 ? ? bmse000608 4 9 ? ? bmse000608 4 10 ? ? bmse000608 4 11 ? ? bmse000608 4 12 ? ? bmse000608 4 13 ? ? bmse000608 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.979 ? ? ? ? bmse000608 4 2 1 128.395 ? ? ? ? bmse000608 4 3 1 119.005 ? ? ? ? bmse000608 4 4 1 115.177 ? ? ? ? bmse000608 4 5 1 109.795 ? ? ? ? bmse000608 4 6 1 99.960 ? ? ? ? bmse000608 4 7 1 77.020 ? ? ? ? bmse000608 4 8 1 76.859 ? ? ? ? bmse000608 4 9 1 73.190 ? ? ? ? bmse000608 4 10 1 69.634 ? ? ? ? bmse000608 4 11 1 61.594 ? ? ? ? bmse000608 4 12 1 60.642 ? ? ? ? bmse000608 4 13 1 55.598 ? ? ? ? bmse000608 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _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 ? ? 128.979 ? ? ? 1 1 1 1 C21 4 bmse000608 4 1 1 ? ? 128.979 ? ? ? 1 1 1 1 C23 4 bmse000608 4 2 1 ? ? 128.395 ? ? ? 1 1 1 1 C21 4 bmse000608 4 2 1 ? ? 128.395 ? ? ? 1 1 1 1 C23 4 bmse000608 4 3 1 ? ? 119.005 ? ? ? 1 1 1 1 C19 1 bmse000608 4 4 1 ? ? 115.177 ? ? ? 1 1 1 1 C17 1 bmse000608 4 5 1 ? ? 109.795 ? ? ? 1 1 1 1 C18 1 bmse000608 4 6 1 ? ? 99.960 ? ? ? 1 1 1 1 C13 1 bmse000608 4 7 1 ? ? 77.020 ? ? ? 1 1 1 1 C10 4 bmse000608 4 7 1 ? ? 77.020 ? ? ? 1 1 1 1 C12 4 bmse000608 4 7 1 ? ? 77.020 ? ? ? 1 1 1 1 C9 4 bmse000608 4 8 1 ? ? 76.859 ? ? ? 1 1 1 1 C10 4 bmse000608 4 8 1 ? ? 76.859 ? ? ? 1 1 1 1 C12 4 bmse000608 4 8 1 ? ? 76.859 ? ? ? 1 1 1 1 C9 4 bmse000608 4 9 1 ? ? 73.190 ? ? ? 1 1 1 1 C11 1 bmse000608 4 10 1 ? ? 69.634 ? ? ? 1 1 1 1 C10 4 bmse000608 4 10 1 ? ? 69.634 ? ? ? 1 1 1 1 C12 4 bmse000608 4 10 1 ? ? 69.634 ? ? ? 1 1 1 1 C9 4 bmse000608 4 11 1 ? ? 61.594 ? ? ? 1 1 1 1 C14 4 bmse000608 4 11 1 ? ? 61.594 ? ? ? 1 1 1 1 C24 4 bmse000608 4 12 1 ? ? 60.642 ? ? ? 1 1 1 1 C14 4 bmse000608 4 12 1 ? ? 60.642 ? ? ? 1 1 1 1 C24 4 bmse000608 4 13 1 ? ? 55.598 ? ? ? 1 1 1 1 C22 1 bmse000608 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000608 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6009.61538461538 ? ? bmse000608 5 2 C 13 "Full C" ? 25141.4204902577 ? ? bmse000608 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000608 5 3 $software_3 ? ? bmse000608 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000608 5 2 ? ? bmse000608 5 3 ? ? bmse000608 5 4 ? ? bmse000608 5 5 ? ? bmse000608 5 6 ? ? bmse000608 5 7 ? ? bmse000608 5 8 ? ? bmse000608 5 9 ? ? bmse000608 5 10 ? ? bmse000608 5 11 ? ? bmse000608 5 12 ? ? bmse000608 5 13 ? ? bmse000608 5 14 ? ? bmse000608 5 15 ? ? bmse000608 5 16 ? ? bmse000608 5 17 ? ? bmse000608 5 18 ? ? bmse000608 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.277 ? ? ? 1JCH bmse000608 5 1 2 128.866 ? ? ? 1JCH bmse000608 5 2 1 6.468 ? ? ? 1JCH bmse000608 5 2 2 128.124 ? ? ? 1JCH bmse000608 5 3 1 6.888 ? ? ? 1JCH bmse000608 5 3 2 118.717 ? ? ? 1JCH bmse000608 5 4 1 7.016 ? ? ? 1JCH bmse000608 5 4 2 114.844 ? ? ? 1JCH bmse000608 5 5 1 7.055 ? ? ? 1JCH bmse000608 5 5 2 109.342 ? ? ? 1JCH bmse000608 5 6 1 4.884 ? ? ? 1JCH bmse000608 5 6 2 99.964 ? ? ? 1JCH bmse000608 5 7 1 3.268 ? ? ? 1JCH bmse000608 5 7 2 76.581 ? ? ? 1JCH bmse000608 5 8 1 3.243 ? ? ? 1JCH bmse000608 5 8 2 72.666 ? ? ? 1JCH bmse000608 5 9 1 3.151 ? ? ? 1JCH bmse000608 5 9 2 69.524 ? ? ? 1JCH bmse000608 5 10 1 4.094 ? ? ? 1JCH bmse000608 5 10 2 61.696 ? ? ? 1JCH bmse000608 5 11 1 3.657 ? ? ? 1JCH bmse000608 5 11 2 60.138 ? ? ? 1JCH bmse000608 5 12 1 3.442 ? ? ? 1JCH bmse000608 5 12 2 60.114 ? ? ? 1JCH bmse000608 5 13 1 3.781 ? ? ? 1JCH bmse000608 5 13 2 55.465 ? ? ? 1JCH bmse000608 5 14 1 6.889 ? ? ? LR bmse000608 5 14 2 114.763 ? ? ? LR bmse000608 5 15 1 3.270 ? ? ? LR bmse000608 5 15 2 76.571 ? ? ? LR bmse000608 5 16 1 3.157 ? ? ? LR bmse000608 5 16 2 76.471 ? ? ? LR bmse000608 5 17 1 3.249 ? ? ? LR bmse000608 5 17 2 69.549 ? ? ? LR bmse000608 5 18 1 3.288 ? ? ? LR bmse000608 5 18 2 69.483 ? ? ? LR bmse000608 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _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 ? ? 6.277 ? ? ? 1 1 1 1 H39 ? bmse000608 5 1 1 ? ? 6.277 ? ? ? 1 1 1 1 H43 ? bmse000608 5 1 2 ? ? 128.866 ? ? ? 1 1 1 1 C21 ? bmse000608 5 1 2 ? ? 128.866 ? ? ? 1 1 1 1 C23 ? bmse000608 5 2 1 ? ? 6.468 ? ? ? 1 1 1 1 H39 ? bmse000608 5 2 1 ? ? 6.468 ? ? ? 1 1 1 1 H43 ? bmse000608 5 2 2 ? ? 128.124 ? ? ? 1 1 1 1 C21 ? bmse000608 5 2 2 ? ? 128.124 ? ? ? 1 1 1 1 C23 ? bmse000608 5 3 1 ? ? 6.888 ? ? ? 1 1 1 1 H38 ? bmse000608 5 3 2 ? ? 118.717 ? ? ? 1 1 1 1 C19 ? bmse000608 5 4 1 ? ? 7.016 ? ? ? 1 1 1 1 H36 ? bmse000608 5 4 2 ? ? 114.844 ? ? ? 1 1 1 1 C17 ? bmse000608 5 5 1 ? ? 7.055 ? ? ? 1 1 1 1 H37 ? bmse000608 5 5 2 ? ? 109.342 ? ? ? 1 1 1 1 C18 ? bmse000608 5 6 1 ? ? 4.884 ? ? ? 1 1 1 1 H29 ? bmse000608 5 6 2 ? ? 99.964 ? ? ? 1 1 1 1 C13 ? bmse000608 5 7 1 ? ? 3.268 ? ? ? 1 1 1 1 H25 ? bmse000608 5 7 1 ? ? 3.268 ? ? ? 1 1 1 1 H26 ? bmse000608 5 7 1 ? ? 3.268 ? ? ? 1 1 1 1 H28 ? bmse000608 5 7 2 ? ? 76.581 ? ? ? 1 1 1 1 C10 ? bmse000608 5 7 2 ? ? 76.581 ? ? ? 1 1 1 1 C12 ? bmse000608 5 7 2 ? ? 76.581 ? ? ? 1 1 1 1 C9 ? bmse000608 5 8 1 ? ? 3.243 ? ? ? 1 1 1 1 H27 ? bmse000608 5 8 2 ? ? 72.666 ? ? ? 1 1 1 1 C11 ? bmse000608 5 9 1 ? ? 3.151 ? ? ? 1 1 1 1 H25 ? bmse000608 5 9 1 ? ? 3.151 ? ? ? 1 1 1 1 H26 ? bmse000608 5 9 1 ? ? 3.151 ? ? ? 1 1 1 1 H28 ? bmse000608 5 9 2 ? ? 69.524 ? ? ? 1 1 1 1 C10 ? bmse000608 5 9 2 ? ? 69.524 ? ? ? 1 1 1 1 C12 ? bmse000608 5 9 2 ? ? 69.524 ? ? ? 1 1 1 1 C9 ? bmse000608 5 10 1 ? ? 4.094 ? ? ? 1 1 1 1 H30 ? bmse000608 5 10 1 ? ? 4.094 ? ? ? 1 1 1 1 H31 ? bmse000608 5 10 1 ? ? 4.094 ? ? ? 1 1 1 1 H44 ? bmse000608 5 10 1 ? ? 4.094 ? ? ? 1 1 1 1 H45 ? bmse000608 5 10 2 ? ? 61.696 ? ? ? 1 1 1 1 C14 ? bmse000608 5 10 2 ? ? 61.696 ? ? ? 1 1 1 1 C24 ? bmse000608 5 11 1 ? ? 3.657 ? ? ? 1 1 1 1 H30 ? bmse000608 5 11 1 ? ? 3.657 ? ? ? 1 1 1 1 H31 ? bmse000608 5 11 1 ? ? 3.657 ? ? ? 1 1 1 1 H44 ? bmse000608 5 11 1 ? ? 3.657 ? ? ? 1 1 1 1 H45 ? bmse000608 5 11 2 ? ? 60.138 ? ? ? 1 1 1 1 C14 ? bmse000608 5 11 2 ? ? 60.138 ? ? ? 1 1 1 1 C24 ? bmse000608 5 12 1 ? ? 3.442 ? ? ? 1 1 1 1 H30 ? bmse000608 5 12 1 ? ? 3.442 ? ? ? 1 1 1 1 H31 ? bmse000608 5 12 1 ? ? 3.442 ? ? ? 1 1 1 1 H44 ? bmse000608 5 12 1 ? ? 3.442 ? ? ? 1 1 1 1 H45 ? bmse000608 5 12 2 ? ? 60.114 ? ? ? 1 1 1 1 C14 ? bmse000608 5 12 2 ? ? 60.114 ? ? ? 1 1 1 1 C24 ? bmse000608 5 13 1 ? ? 3.781 ? ? ? 1 1 1 1 H40 ? bmse000608 5 13 1 ? ? 3.781 ? ? ? 1 1 1 1 H41 ? bmse000608 5 13 1 ? ? 3.781 ? ? ? 1 1 1 1 H42 ? bmse000608 5 13 2 ? ? 55.465 ? ? ? 1 1 1 1 C22 ? bmse000608 5 14 1 ? ? 6.889 ? ? ? 1 1 1 1 H38 ? bmse000608 5 14 2 ? ? 114.763 ? ? ? 1 1 1 1 C17 ? bmse000608 5 15 1 ? ? 3.270 ? ? ? 1 1 1 1 H25 ? bmse000608 5 15 1 ? ? 3.270 ? ? ? 1 1 1 1 H26 ? bmse000608 5 15 1 ? ? 3.270 ? ? ? 1 1 1 1 H28 ? bmse000608 5 15 2 ? ? 76.571 ? ? ? 1 1 1 1 C10 ? bmse000608 5 15 2 ? ? 76.571 ? ? ? 1 1 1 1 C12 ? bmse000608 5 15 2 ? ? 76.571 ? ? ? 1 1 1 1 C9 ? bmse000608 5 16 1 ? ? 3.157 ? ? ? 1 1 1 1 H25 ? bmse000608 5 16 1 ? ? 3.157 ? ? ? 1 1 1 1 H26 ? bmse000608 5 16 1 ? ? 3.157 ? ? ? 1 1 1 1 H28 ? bmse000608 5 16 2 ? ? 76.471 ? ? ? 1 1 1 1 C10 ? bmse000608 5 16 2 ? ? 76.471 ? ? ? 1 1 1 1 C12 ? bmse000608 5 16 2 ? ? 76.471 ? ? ? 1 1 1 1 C9 ? bmse000608 5 17 1 ? ? 3.249 ? ? ? 1 1 1 1 H27 ? bmse000608 5 17 2 ? ? 69.549 ? ? ? 1 1 1 1 C10 ? bmse000608 5 17 2 ? ? 69.549 ? ? ? 1 1 1 1 C12 ? bmse000608 5 17 2 ? ? 69.549 ? ? ? 1 1 1 1 C9 ? bmse000608 5 18 1 ? ? 3.288 ? ? ? 1 1 1 1 H25 ? bmse000608 5 18 1 ? ? 3.288 ? ? ? 1 1 1 1 H26 ? bmse000608 5 18 1 ? ? 3.288 ? ? ? 1 1 1 1 H28 ? bmse000608 5 18 2 ? ? 69.483 ? ? ? 1 1 1 1 C10 ? bmse000608 5 18 2 ? ? 69.483 ? ? ? 1 1 1 1 C12 ? bmse000608 5 18 2 ? ? 69.483 ? ? ? 1 1 1 1 C9 ? bmse000608 5 stop_ save_