data_bmse000836 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000836 _Entry.Title Iodoquinol _Entry.Version_type update _Entry.Submission_date 2011-10-28 _Entry.Accession_date 2011-10-28 _Entry.Last_release_date 2011-12-14 _Entry.Original_release_date 2011-10-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000836 _Entry.BMRB_internal_directory_name Iodoquinol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000836 2 Mark Anderson E. bmse000836 3 John Markley L. bmse000836 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 bmse000836 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000836 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-10-28 2011-10-28 original BMRB 'Original spectra from MMC' bmse000836 2 . . 2011-11-03 2011-11-03 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000836 3 . . 2011-11-03 2011-11-03 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000836 4 . . 2011-12-14 2011-12-14 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000836 5 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000836 6 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000836 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000836 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000836 1 2 T. Barrett T. ? bmse000836 1 3 D. Benson D. A. bmse000836 1 4 S. Bryant S. H. bmse000836 1 5 K. Canese K. ? bmse000836 1 6 V. Chetvenin V. ? bmse000836 1 7 D. Church D. M. bmse000836 1 8 M. DiCuccio M. ? bmse000836 1 9 R. Edgar R. ? bmse000836 1 10 S. Federhen S. ? bmse000836 1 11 L. Geer L. Y. bmse000836 1 12 W. Helmberg W. ? bmse000836 1 13 Y. Kapustin Y. ? bmse000836 1 14 D. Kenton D. L. bmse000836 1 15 O. Khovayko O. ? bmse000836 1 16 D. Lipman D. J. bmse000836 1 17 T. Madden T. L. bmse000836 1 18 D. Maglott D. R. bmse000836 1 19 J. Ostell J. ? bmse000836 1 20 K. Pruitt K. D. bmse000836 1 21 G. Schuler G. D. bmse000836 1 22 L. Schriml L. M. bmse000836 1 23 E. Sequeira E. ? bmse000836 1 24 S. Sherry S. T. bmse000836 1 25 K. Sirotkin K. ? bmse000836 1 26 A. Souvorov A. ? bmse000836 1 27 G. Starchenko G. ? bmse000836 1 28 T. Suzek T. O. bmse000836 1 29 R. Tatusov R. ? bmse000836 1 30 T. Tatusova T. A. bmse000836 1 31 L. Bagner L. ? bmse000836 1 32 E. Yaschenko E. ? bmse000836 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000836 _Assembly.ID 1 _Assembly.Name Iodoquinol _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Iodoquinol 1 $Iodoquinol yes native no no bmse000836 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Iodoquinol _Entity.Sf_category entity _Entity.Sf_framecode Iodoquinol _Entity.Entry_ID bmse000836 _Entity.ID 1 _Entity.Name Iodoquinol _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 bmse000836 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000836 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Iodoquinol 'not applicable' bmse000836 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000836 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Iodoquinol 'chemical synthesis' bmse000836 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000836 _Chem_comp.ID 1 _Chem_comp.Name Iodoquinol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000836 _Chem_comp.InChI_code InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H5 N O I2' _Chem_comp.Formula_weight 396.95104 _Chem_comp.Formula_mono_iso_wt_nat 396.8460497878 _Chem_comp.Formula_mono_iso_wt_13C 405.876243328 _Chem_comp.Formula_mono_iso_wt_15N 397.843084681 _Chem_comp.Formula_mono_iso_wt_13C_15N 406.8732782212 _Chem_comp.Image_file_name bmse000836.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000836.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Iodoquinol synonym bmse000836 1 5,7-Diiodo-8-hydroxyquinoline synonym bmse000836 1 Moebiquin synonym bmse000836 1 Dijodoxichinoline synonym bmse000836 1 Dyodin synonym bmse000836 1 Zoaquin synonym bmse000836 1 5,7-Diodo-8-quinolinol synonym bmse000836 1 '8-Quinolinol, 5,7-diiodo-' synonym bmse000836 1 Diiodohydroxyquinolinum synonym bmse000836 1 Enterodiamoebin synonym bmse000836 1 Diiodoidrossichinolina synonym bmse000836 1 Diiodohydroxyquinoline synonym bmse000836 1 Diodoxyquinoleine synonym bmse000836 1 Diiodohydroxyquinoleine synonym bmse000836 1 Diamoebin synonym bmse000836 1 Yodoxin synonym bmse000836 1 Di-quinol synonym bmse000836 1 Stanquinate synonym bmse000836 1 Dijodoxichinolinum synonym bmse000836 1 Diodohydroxyquin synonym bmse000836 1 Diodoxylin synonym bmse000836 1 Quinadome synonym bmse000836 1 5,7-Diiodo-8-quinolinol synonym bmse000836 1 Disoquin synonym bmse000836 1 Cor-Tar-Quin synonym bmse000836 1 Lanodoxin synonym bmse000836 1 Diiodohydroxyquin synonym bmse000836 1 Diodoquin synonym bmse000836 1 5,7-Diiodo-oxine synonym bmse000836 1 Enterosept synonym bmse000836 1 Direxiode synonym bmse000836 1 Diiodoquin synonym bmse000836 1 Dinoleine synonym bmse000836 1 Fluoraquin synonym bmse000836 1 Rafamebin synonym bmse000836 1 Searlequin synonym bmse000836 1 Ioquin synonym bmse000836 1 Sebaquin synonym bmse000836 1 Diiodohidroxiquinoleina synonym bmse000836 1 8-Hydroxy-5,7-diiodoquinoline synonym bmse000836 1 '5,7-Diiod-8-chinolinol [IUPAC]' synonym bmse000836 1 Embequin synonym bmse000836 1 5,7-diiodoquinolin-8-ol synonym bmse000836 1 Diodoquine synonym bmse000836 1 Panaquin synonym bmse000836 1 Floraquin synonym bmse000836 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHI na na bmse000836 1 InChI=1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H INCHI ALATIS 3.003 bmse000836 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 5,7-diiodoquinolin-8-ol PUBCHEM_IUPAC_NAME bmse000836 1 5,7-diiodoquinolin-8-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000836 1 5,7-diiodoquinolin-8-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000836 1 5,7-diiodo-8-quinolinol PUBCHEM_IUPAC_CAS_NAME bmse000836 1 5,7-bis(iodanyl)quinolin-8-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000836 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical C1=CC2=C(C(=C(C=C2I)I)O)N=C1 bmse000836 1 Isomeric C1=CC2=C(C(=C(C=C2I)I)O)N=C1 bmse000836 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID I10 I 3.7320 2.1550 1 bmse000836 1 I11 I 2.0000 -0.8450 2 bmse000836 1 O13 O 3.7320 -1.8450 3 bmse000836 1 N12 N 5.4920 -0.8797 4 bmse000836 1 C5 C 4.5981 0.6550 5 bmse000836 1 C8 C 4.5981 -0.3450 6 bmse000836 1 C9 C 3.7320 -0.8450 7 bmse000836 1 C6 C 3.7320 1.1550 8 bmse000836 1 C2 C 5.4920 1.1897 9 bmse000836 1 C7 C 2.8660 -0.3450 10 bmse000836 1 C4 C 2.8660 0.6550 11 bmse000836 1 C1 C 6.3981 0.6758 12 bmse000836 1 C3 C 6.3981 -0.3658 13 bmse000836 1 H15 H 5.4848 1.8096 14 bmse000836 1 H17 H 2.3291 0.9650 15 bmse000836 1 H14 H 6.9338 0.9879 16 bmse000836 1 H16 H 6.9338 -0.6779 17 bmse000836 1 H18 H 3.1951 -2.1550 18 bmse000836 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID I10 I1 BMRB bmse000836 1 I11 I2 BMRB bmse000836 1 O13 O3 BMRB bmse000836 1 N12 N4 BMRB bmse000836 1 C5 C5 BMRB bmse000836 1 C8 C6 BMRB bmse000836 1 C9 C7 BMRB bmse000836 1 C6 C8 BMRB bmse000836 1 C2 C9 BMRB bmse000836 1 C7 C10 BMRB bmse000836 1 C4 C11 BMRB bmse000836 1 C1 C12 BMRB bmse000836 1 C3 C13 BMRB bmse000836 1 H15 H14 BMRB bmse000836 1 H17 H15 BMRB bmse000836 1 H14 H16 BMRB bmse000836 1 H16 H17 BMRB bmse000836 1 H18 H18 BMRB bmse000836 1 I10 I10 ALATIS bmse000836 1 I11 I11 ALATIS bmse000836 1 O13 O13 ALATIS bmse000836 1 N12 N12 ALATIS bmse000836 1 C5 C5 ALATIS bmse000836 1 C8 C8 ALATIS bmse000836 1 C9 C9 ALATIS bmse000836 1 C6 C6 ALATIS bmse000836 1 C2 C2 ALATIS bmse000836 1 C7 C7 ALATIS bmse000836 1 C4 C4 ALATIS bmse000836 1 C1 C1 ALATIS bmse000836 1 C3 C3 ALATIS bmse000836 1 H15 H15 ALATIS bmse000836 1 H17 H17 ALATIS bmse000836 1 H14 H14 ALATIS bmse000836 1 H16 H16 ALATIS bmse000836 1 H18 H18 ALATIS bmse000836 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING I10 C6 bmse000836 1 2 covalent SING I11 C7 bmse000836 1 3 covalent SING O13 C9 bmse000836 1 4 covalent SING O13 H18 bmse000836 1 5 covalent SING N12 C8 bmse000836 1 6 covalent DOUB N12 C3 bmse000836 1 7 covalent DOUB C5 C8 bmse000836 1 8 covalent SING C5 C6 bmse000836 1 9 covalent SING C5 C2 bmse000836 1 10 covalent SING C8 C9 bmse000836 1 11 covalent DOUB C9 C7 bmse000836 1 12 covalent DOUB C6 C4 bmse000836 1 13 covalent DOUB C2 C1 bmse000836 1 14 covalent SING C2 H15 bmse000836 1 15 covalent SING C7 C4 bmse000836 1 16 covalent SING C4 H17 bmse000836 1 17 covalent SING C1 C3 bmse000836 1 18 covalent SING C1 H14 bmse000836 1 19 covalent SING C3 H16 bmse000836 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 3728 cid Iodoquinol 'matching entry' bmse000836 1 yes CAS 83-73-8 ? Iodoquinol 'matching entry' bmse000836 1 yes PubChem 24893382 sid Iodoquinol 'matching entry' bmse000836 1 yes MMCD cq_04594 ? Iodoquinol 'matching entry' bmse000836 1 yes 'MDL number' MFCD00006789 ? Iodoquinol 'matching entry' bmse000836 1 no PubChem 149740 sid Iodoquinol 'matching entry' bmse000836 1 no PubChem 29222848 sid Iodoquinol 'matching entry' bmse000836 1 no PubChem 4701760 sid Iodoquinol 'matching entry' bmse000836 1 no PubChem 10483322 sid Iodoquinol 'matching entry' bmse000836 1 no PubChem 9838 sid Iodoquinol 'matching entry' bmse000836 1 no PubChem 48416114 sid Iodoquinol 'matching entry' bmse000836 1 no 'CAS Registry' 83-73-8 'registry number' Iodoquinol 'matching entry' bmse000836 1 no Sigma-Aldrich D123609_ALDRICH ? Iodoquinol 'matching entry' bmse000836 1 no 'EPA Pesticide Chemical Code' 024003 ? Iodoquinol 'matching entry' bmse000836 1 no 'EPA DSSTox' 23155 ? Iodoquinol 'matching entry' bmse000836 1 no HSDB 3224 ? Iodoquinol 'matching entry' bmse000836 1 no ChemIDplus 000083738 ? Iodoquinol 'matching entry' bmse000836 1 no 'Caswell No.' 354 ? Iodoquinol 'matching entry' bmse000836 1 no ChemSpider 3597 ? Iodoquinol 'matching entry' bmse000836 1 no EINECS 201-497-9 ? Iodoquinol 'matching entry' bmse000836 1 no KEGG C07636 'compound ID' Iodoquinol 'matching entry' bmse000836 1 no 'Beilstein Handbook Reference' 5-21-03-00296 ? Iodoquinol 'matching entry' bmse000836 1 no ChemDB 3967042 ? Iodoquinol 'matching entry' bmse000836 1 no NIST 3865282559 ? Iodoquinol 'matching entry' bmse000836 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 bmse000836 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000836 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Iodoquinol 'natural abundance' 1 $Iodoquinol Solute 100 mM Aldrich 5,7-Diiodo-8-hydroxyquinoline bmse000836 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000836 1 3 TMS ? ? ? Reference 0.01 mM ? ? bmse000836 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000836 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Iodoquinol 'natural abundance' 1 $Iodoquinol Solute 0.5 mM Aldrich 5,7-Diiodo-8-hydroxyquinoline bmse000836 2 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000836 2 3 TMS ? ? ? Reference 0.01 mM ? ? bmse000836 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000836 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Iodoquinol 'natural abundance' 1 $Iodoquinol Solute 2.0 mM Aldrich 5,7-Diiodo-8-hydroxyquinoline bmse000836 3 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000836 3 3 TMS ? ? ? Reference 0.01 mM ? ? bmse000836 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000836 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000836 1 temperature 298 K bmse000836 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000836 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000836 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000836 1 Processing bmse000836 1 'Data analysis' bmse000836 1 'Peak picking' bmse000836 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000836 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000836 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000836 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000836 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000836 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000836 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000836 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000836 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000836 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000836 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000836 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000836 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000836 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000836 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000836 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000836 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000836 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000836 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000836 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000836 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000836 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000836 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000836 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000836 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000836 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000836 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000836 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000836 _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 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000836 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000836 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000836 1 2 bmse000836 1 3 bmse000836 1 4 bmse000836 1 5 bmse000836 1 6 bmse000836 1 7 bmse000836 1 8 bmse000836 1 9 bmse000836 1 10 bmse000836 1 11 bmse000836 1 12 bmse000836 1 13 bmse000836 1 14 bmse000836 1 15 bmse000836 1 16 bmse000836 1 17 bmse000836 1 18 bmse000836 1 19 bmse000836 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 62.573 Height bmse000836 1 2 67.540 Height bmse000836 1 3 66.755 Height bmse000836 1 4 62.619 Height bmse000836 1 5 65.299 Height bmse000836 1 6 67.772 Height bmse000836 1 7 68.931 Height bmse000836 1 8 68.846 Height bmse000836 1 9 49.737 Height bmse000836 1 10 102.166 Height bmse000836 1 11 78.935 Height bmse000836 1 12 67.457 Height bmse000836 1 13 63.570 Height bmse000836 1 14 59.848 Height bmse000836 1 15 58.611 Height bmse000836 1 16 90.894 Height bmse000836 1 17 68.764 Height bmse000836 1 18 79.103 Height bmse000836 1 19 69.234 Height bmse000836 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.788 bmse000836 1 2 1 8.785 bmse000836 1 3 1 8.779 bmse000836 1 4 1 8.777 bmse000836 1 5 1 8.150 bmse000836 1 6 1 8.148 bmse000836 1 7 1 8.134 bmse000836 1 8 1 8.131 bmse000836 1 9 1 7.468 bmse000836 1 10 1 7.452 bmse000836 1 11 1 7.436 bmse000836 1 12 1 7.431 bmse000836 1 13 1 7.423 bmse000836 1 14 1 7.415 bmse000836 1 15 1 7.407 bmse000836 1 16 1 7.332 bmse000836 1 17 1 7.316 bmse000836 1 18 1 7.198 bmse000836 1 19 1 7.184 bmse000836 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 bmse000836 _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 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000836 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000836 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000836 2 2 bmse000836 2 3 bmse000836 2 4 bmse000836 2 5 bmse000836 2 6 bmse000836 2 7 bmse000836 2 8 bmse000836 2 9 bmse000836 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 22.885 Height bmse000836 2 2 60.262 Height bmse000836 2 3 21.574 Height bmse000836 2 4 65.541 Height bmse000836 2 5 27.785 Height bmse000836 2 6 75.584 Height bmse000836 2 7 68.789 Height bmse000836 2 8 69.717 Height bmse000836 2 9 64.646 Height bmse000836 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 152.244 bmse000836 2 2 1 147.928 bmse000836 2 3 1 138.292 bmse000836 2 4 1 136.153 bmse000836 2 5 1 128.536 bmse000836 2 6 1 127.742 bmse000836 2 7 1 121.823 bmse000836 2 8 1 117.908 bmse000836 2 9 1 110.113 bmse000836 2 stop_ save_