data_bmse000986 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000986 _Entry.Title esculetin _Entry.Version_type update _Entry.Submission_date 2012-08-27 _Entry.Accession_date 2012-08-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-08-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name esculetin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000986 2 Mark Anderson ? E. ? bmse000986 3 John Markley ? L. ? bmse000986 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000986 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000986 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-08-28 2012-08-28 original BMRB "Original spectra from MMC" bmse000986 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080987 to database loop" bmse000986 3 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000986 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000986 _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. ? bmse000986 1 2 T. Barrett T. ? ? bmse000986 1 3 D. Benson D. A. ? bmse000986 1 4 S. Bryant S. H. ? bmse000986 1 5 K. Canese K. ? ? bmse000986 1 6 V. Chetvenin V. ? ? bmse000986 1 7 D. Church D. M. ? bmse000986 1 8 M. DiCuccio M. ? ? bmse000986 1 9 R. Edgar R. ? ? bmse000986 1 10 S. Federhen S. ? ? bmse000986 1 11 L. Geer L. Y. ? bmse000986 1 12 W. Helmberg W. ? ? bmse000986 1 13 Y. Kapustin Y. ? ? bmse000986 1 14 D. Kenton D. L. ? bmse000986 1 15 O. Khovayko O. ? ? bmse000986 1 16 D. Lipman D. J. ? bmse000986 1 17 T. Madden T. L. ? bmse000986 1 18 D. Maglott D. R. ? bmse000986 1 19 J. Ostell J. ? ? bmse000986 1 20 K. Pruitt K. D. ? bmse000986 1 21 G. Schuler G. D. ? bmse000986 1 22 L. Schriml L. M. ? bmse000986 1 23 E. Sequeira E. ? ? bmse000986 1 24 S. Sherry S. T. ? bmse000986 1 25 K. Sirotkin K. ? ? bmse000986 1 26 A. Souvorov A. ? ? bmse000986 1 27 G. Starchenko G. ? ? bmse000986 1 28 T. Suzek T. O. ? bmse000986 1 29 R. Tatusov R. ? ? bmse000986 1 30 T. Tatusova T. A. ? bmse000986 1 31 L. Bagner L. ? ? bmse000986 1 32 E. Yaschenko E. ? ? bmse000986 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000986 _Assembly.ID 1 _Assembly.Name Esculetin _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 Esculetin 1 $Esculetin yes native no no ? ? ? bmse000986 1 stop_ save_ save_Esculetin _Entity.Sf_category entity _Entity.Sf_framecode Esculetin _Entity.Entry_ID bmse000986 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Esculetin _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 bmse000986 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 bmse000986 _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 $Esculetin . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000986 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 bmse000986 _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 $Esculetin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000986 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000986 _Chem_comp.ID 1 _Chem_comp.Name Esculetin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000986 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H _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 'C9 H6 O4' _Chem_comp.Formula_weight 178.14154 _Chem_comp.Formula_mono_iso_wt_nat 178.026608681 _Chem_comp.Formula_mono_iso_wt_13C 187.0568022212 _Chem_comp.Formula_mono_iso_wt_15N 178.026608681 _Chem_comp.Formula_mono_iso_wt_13C_15N 187.0568022212 _Chem_comp.Image_file_name standards/esculetin/lit/5281416.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/esculetin/lit/5281416.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 Esculetin synonym bmse000986 1 Aesculetin synonym bmse000986 1 Esculetol synonym bmse000986 1 "Esculin aglycon" synonym bmse000986 1 Cichorigenin synonym bmse000986 1 "Cichoriin aglucon" synonym bmse000986 1 6,7-Dihydroxycoumarin synonym bmse000986 1 "2H-1-benzopyran-2-one, 6,7-dihydroxy-" synonym bmse000986 1 6,7-dihydroxy-2H-chromen-2-one synonym bmse000986 1 Cichorigenin synonym bmse000986 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 6,7-dihydroxychromen-2-one PUBCHEM_IUPAC_NAME bmse000986 1 esculetin PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000986 1 6,7-dihydroxychromen-2-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000986 1 6,7-dihydroxy-1-benzopyran-2-one PUBCHEM_IUPAC_CAS_NAME bmse000986 1 6,7-bis(oxidanyl)chromen-2-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000986 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=O)OC2=CC(=C(C=C21)O)O bmse000986 1 isomeric C1=CC(=O)OC2=CC(=C(C=C21)O)O bmse000986 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 ? ? ? ? 5.4920 -1.0347 bmse000986 1 O2 O ? ? ? ? 2.0000 1.0000 bmse000986 1 O3 O ? ? ? ? 2.0000 -1.0000 bmse000986 1 O4 O ? ? ? ? 7.2622 -1.0241 bmse000986 1 C5 C ? ? ? ? 4.5981 0.5000 bmse000986 1 C6 C ? ? ? ? 4.5981 -0.5000 bmse000986 1 C7 C ? ? ? ? 3.7320 1.0000 bmse000986 1 C8 C ? ? ? ? 3.7320 -1.0000 bmse000986 1 C9 C ? ? ? ? 2.8660 0.5000 bmse000986 1 C10 C ? ? ? ? 2.8660 -0.5000 bmse000986 1 C11 C ? ? ? ? 5.4920 1.0347 bmse000986 1 C12 C ? ? ? ? 6.3981 0.5208 bmse000986 1 C13 C ? ? ? ? 6.3981 -0.5208 bmse000986 1 H14 H ? ? ? ? 3.7320 1.6200 bmse000986 1 H15 H ? ? ? ? 3.7320 -1.6200 bmse000986 1 H16 H ? ? ? ? 5.4848 1.6546 bmse000986 1 H17 H ? ? ? ? 6.9338 0.8329 bmse000986 1 H18 H ? ? ? ? 2.0000 1.6200 bmse000986 1 H19 H ? ? ? ? 2.0000 -1.6200 bmse000986 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 ? bmse000986 1 O2 O2 ? bmse000986 1 O3 O3 ? bmse000986 1 O4 O4 ? bmse000986 1 C5 C5 ? bmse000986 1 C6 C6 ? bmse000986 1 C7 C7 ? bmse000986 1 C8 C8 ? bmse000986 1 C9 C9 ? bmse000986 1 C10 C10 ? bmse000986 1 C11 C11 ? bmse000986 1 C12 C12 ? bmse000986 1 C13 C13 ? bmse000986 1 H14 H14 ? bmse000986 1 H15 H15 ? bmse000986 1 H16 H16 ? bmse000986 1 H17 H17 ? bmse000986 1 H18 H18 ? bmse000986 1 H19 H19 ? bmse000986 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 C6 ? bmse000986 1 2 covalent SING O1 C13 ? bmse000986 1 3 covalent SING O2 C9 ? bmse000986 1 4 covalent SING O2 H18 ? bmse000986 1 5 covalent SING O3 C10 ? bmse000986 1 6 covalent SING O3 H19 ? bmse000986 1 7 covalent DOUB O4 C13 ? bmse000986 1 8 covalent SING C5 C6 ? bmse000986 1 9 covalent DOUB C5 C7 ? bmse000986 1 10 covalent SING C5 C11 ? bmse000986 1 11 covalent DOUB C6 C8 ? bmse000986 1 12 covalent SING C7 C9 ? bmse000986 1 13 covalent SING C7 H14 ? bmse000986 1 14 covalent SING C8 C10 ? bmse000986 1 15 covalent SING C8 H15 ? bmse000986 1 16 covalent DOUB C9 C10 ? bmse000986 1 17 covalent DOUB C11 C12 ? bmse000986 1 18 covalent SING C11 H16 ? bmse000986 1 19 covalent SING C12 C13 ? bmse000986 1 20 covalent SING C12 H17 ? bmse000986 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 144080987 sid ? Esculetin ? "matching entry" ? bmse000986 1 yes PubChem 5281416 cid ? Esculetin ? "matching entry" ? bmse000986 1 yes CAS 305-01-1 ? ? Esculetin ? "matching entry" ? bmse000986 1 yes MMCD cq_05938 ? ? Esculetin ? "matching entry" ? bmse000986 1 yes "Beilstein Registry Number" 152788 ? ? Esculetin ? "matching entry" ? bmse000986 1 yes "EC Number" 206-161-5 ? ? Esculetin ? "matching entry" ? bmse000986 1 yes "MDL number" MFCD00006874 ? ? Esculetin ? "matching entry" ? bmse000986 1 no PubChem 24854815 sid ? Esculetin ? "matching entry" ? bmse000986 1 no PubChem 10436103 sid ? Esculetin ? "matching entry" ? bmse000986 1 no PubChem 11454 sid ? Esculetin ? "matching entry" ? bmse000986 1 no PubChem 589073 sid ? Esculetin ? "matching entry" ? bmse000986 1 no "CAS Registry" 305-01-1 "registry number" ? Esculetin ? "matching entry" ? bmse000986 1 no Sigma-Aldrich 246573_ALDRICH ? ? Esculetin ? "matching entry" ? bmse000986 1 no NMRShiftDB 10016210 ? ? Esculetin ? "matching entry" ? bmse000986 1 no KEGG C09263 "compound ID" ? Esculetin ? "matching entry" ? bmse000986 1 no NIST 2728149847 ? ? Esculetin ? "matching entry" ? bmse000986 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 bmse000986 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000986 _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 Esculetin "natural abundance" 1 $Esculetin ? Solute 100 ? ? mM ? aldrich ? ? bmse000986 1 2 DMSO ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000986 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000986 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 bmse000986 _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 bmse000986 1 temperature 298 ? K bmse000986 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000986 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000986 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000986 1 Processing bmse000986 1 "Data analysis" bmse000986 1 "Peak picking" bmse000986 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000986 _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 bmse000986 _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 ? ? bmse000986 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000986 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/esculetin/nmr/bmse000986/1H/ "Time-domain (raw spectral data)" ? bmse000986 1 1 standards/esculetin/nmr/bmse000986/spectra_png/1H/00.png "Spectral image" ? bmse000986 1 1 standards/esculetin/nmr/bmse000986/spectra_png/1H/01.png "Spectral image" ? bmse000986 1 2 standards/esculetin/nmr/bmse000986/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000986 1 2 standards/esculetin/nmr/bmse000986/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000986 1 2 standards/esculetin/nmr/bmse000986/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000986 1 3 standards/esculetin/nmr/bmse000986/13C/ "Time-domain (raw spectral data)" ? bmse000986 1 3 standards/esculetin/nmr/bmse000986/spectra_png/13C/00.png "Spectral image" ? bmse000986 1 3 standards/esculetin/nmr/bmse000986/spectra_png/13C/01.png "Spectral image" ? bmse000986 1 4 standards/esculetin/nmr/bmse000986/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000986 1 4 standards/esculetin/nmr/bmse000986/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000986 1 5 standards/esculetin/nmr/bmse000986/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000986 1 5 standards/esculetin/nmr/bmse000986/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000986 1 5 standards/esculetin/nmr/bmse000986/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000986 1 6 standards/esculetin/nmr/bmse000986/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000986 1 6 standards/esculetin/nmr/bmse000986/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000986 1 6 standards/esculetin/nmr/bmse000986/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000986 1 7 standards/esculetin/nmr/bmse000986/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000986 1 7 standards/esculetin/nmr/bmse000986/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000986 1 7 standards/esculetin/nmr/bmse000986/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000986 1 8 standards/esculetin/nmr/bmse000986/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000986 1 8 standards/esculetin/nmr/bmse000986/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000986 1 8 standards/esculetin/nmr/bmse000986/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000986 1 9 standards/esculetin/nmr/bmse000986/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000986 1 9 standards/esculetin/nmr/bmse000986/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000986 1 9 standards/esculetin/nmr/bmse000986/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000986 1 10 standards/esculetin/nmr/bmse000986/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse000986 1 10 standards/esculetin/nmr/bmse000986/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000986 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 bmse000986 _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 ? ? ? bmse000986 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000986 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 bmse000986 _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" ? 8012.82051282051 ? ? bmse000986 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 1 $software_1 ? ? bmse000986 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 ? ? bmse000986 1 2 ? ? bmse000986 1 3 ? ? bmse000986 1 4 ? ? bmse000986 1 5 ? ? bmse000986 1 6 ? ? bmse000986 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 5.63 ? Height bmse000986 1 2 5.91 ? Height bmse000986 1 3 15.00 ? Height bmse000986 1 4 11.26 ? Height bmse000986 1 5 7.62 ? Height bmse000986 1 6 7.93 ? Height bmse000986 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 7.8870 ? bmse000986 1 2 1 7.8682 ? bmse000986 1 3 1 6.9870 ? bmse000986 1 4 1 6.7487 ? bmse000986 1 5 1 6.1859 ? bmse000986 1 6 1 6.1671 ? bmse000986 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 bmse000986 _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" ? 29761.9047619048 ? ? bmse000986 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 1 $software_1 ? ? bmse000986 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 ? ? bmse000986 2 2 ? ? bmse000986 2 3 ? ? bmse000986 2 4 ? ? bmse000986 2 5 ? ? bmse000986 2 6 ? ? bmse000986 2 7 ? ? bmse000986 2 8 ? ? bmse000986 2 9 ? ? bmse000986 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 1.02 ? Height bmse000986 2 2 1.33 ? Height bmse000986 2 3 1.09 ? Height bmse000986 2 4 1.50 ? Height bmse000986 2 5 1.35 ? Height bmse000986 2 6 1.73 ? Height bmse000986 2 7 1.62 ? Height bmse000986 2 8 1.21 ? Height bmse000986 2 9 1.62 ? Height bmse000986 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 1 160.7036 ? bmse000986 2 2 1 150.2687 ? bmse000986 2 3 1 148.3604 ? bmse000986 2 4 1 144.3547 ? bmse000986 2 5 1 142.7535 ? bmse000986 2 6 1 112.1704 ? bmse000986 2 7 1 111.3817 ? bmse000986 2 8 1 110.6308 ? bmse000986 2 9 1 102.5113 ? bmse000986 2 stop_ save_