data_bmse011667 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011667 _Entry.Title ; NMR quality control of fragment libraries for screening ; _Entry.Type 'compound library' _Entry.Version_type original _Entry.Submission_date 2020-09-15 _Entry.Accession_date 2020-09-15 _Entry.Last_release_date 2020-09-15 _Entry.Original_release_date 2020-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.12018/bmse011667 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011667 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Sridhar Sreeramulu S. . bmse011667 2 Christian Richter C. . bmse011667 3 Till Kuehn T. . bmse011667 4 Kamal Azzaoui K. . bmse011667 5 Marcel Blommers M. J.J. bmse011667 6 Rebecca 'Del Conte' R. . bmse011667 7 Marco Fragai M. . bmse011667 8 Nils Trieloff N. . bmse011667 9 Peter Schmieder P. . bmse011667 10 Marc Nazare M. . bmse011667 11 Edgar Specker E. . bmse011667 12 Vladimir Ivanov V. . bmse011667 13 Hartmut Oschkinat H. . bmse011667 14 Lucia Banci L. . bmse011667 15 Harald Schwalbe H. . bmse011667 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011667 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011667 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 13 bmse011667 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 NMR-STAR 3.2.11.4 2020-09-15 . original author . bmse011667 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011667.sdf sdf na 'Structure Definition File' bmse011667 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011667 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.DOI 10.1007/s10858-020-00327-9 _Citation.Title ; NMR quality control of fragment libraries for screening ; _Citation.Status published _Citation.Type 'open access' _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Year 2020 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 Sridhar Sreeramulu S. . bmse011667 1 2 Christian Richter C. . bmse011667 1 3 Till Kuehn T. . bmse011667 1 4 Kamal Azzaoui K. . bmse011667 1 5 Marcel Blommers M. J.J. bmse011667 1 6 Rebecca 'Del Conte' R. . bmse011667 1 7 Marco Fragai M. . bmse011667 1 8 Nils Trieloff N. . bmse011667 1 9 Peter Schmieder P. . bmse011667 1 10 Marc Nazare M. . bmse011667 1 11 Edgar Specker E. . bmse011667 1 12 Vladimir Ivanov V. . bmse011667 1 13 Hartmut Oschkinat H. . bmse011667 1 14 Lucia Banci L. . bmse011667 1 15 Harald Schwalbe H. . bmse011667 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011667 _Assembly.ID 1 _Assembly.Name N-methyl-N-(2-pyridin-2-ylethyl)benzamide _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state na 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 Z68277692 1 $entity_1 yes native no no bmse011667 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 Z68277692 C1 C bmse011667 1 2 1 1 1 1 Z68277692 C2 C bmse011667 1 3 1 1 1 1 Z68277692 C3 C bmse011667 1 4 1 1 1 1 Z68277692 C4 C bmse011667 1 5 1 1 1 1 Z68277692 C5 C bmse011667 1 6 1 1 1 1 Z68277692 C6 C bmse011667 1 7 1 1 1 1 Z68277692 C7 C bmse011667 1 8 1 1 1 1 Z68277692 C8 C bmse011667 1 9 1 1 1 1 Z68277692 C9 C bmse011667 1 10 1 1 1 1 Z68277692 C10 C bmse011667 1 11 1 1 1 1 Z68277692 C11 C bmse011667 1 12 1 1 1 1 Z68277692 C12 C bmse011667 1 13 1 1 1 1 Z68277692 C13 C bmse011667 1 14 1 1 1 1 Z68277692 C14 C bmse011667 1 15 1 1 1 1 Z68277692 C15 C bmse011667 1 16 1 1 1 1 Z68277692 N16 N bmse011667 1 17 1 1 1 1 Z68277692 N17 N bmse011667 1 18 1 1 1 1 Z68277692 O18 O bmse011667 1 19 1 1 1 1 Z68277692 H19 H bmse011667 1 20 1 1 1 1 Z68277692 H20 H bmse011667 1 21 1 1 1 1 Z68277692 H21 H bmse011667 1 22 1 1 1 1 Z68277692 H22 H bmse011667 1 23 1 1 1 1 Z68277692 H23 H bmse011667 1 24 1 1 1 1 Z68277692 H24 H bmse011667 1 25 1 1 1 1 Z68277692 H25 H bmse011667 1 26 1 1 1 1 Z68277692 H26 H bmse011667 1 27 1 1 1 1 Z68277692 H27 H bmse011667 1 28 1 1 1 1 Z68277692 H28 H bmse011667 1 29 1 1 1 1 Z68277692 H29 H bmse011667 1 30 1 1 1 1 Z68277692 H30 H bmse011667 1 31 1 1 1 1 Z68277692 H31 H bmse011667 1 32 1 1 1 1 Z68277692 H32 H bmse011667 1 33 1 1 1 1 Z68277692 H33 H bmse011667 1 34 1 1 1 1 Z68277692 H34 H bmse011667 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011667 _Entity.ID 1 _Entity.Name N-methyl-N-(2-pyridin-2-ylethyl)benzamide _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z68277692 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 240.3003399999998 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 Z68277692 $chem_comp_1 bmse011667 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 bmse011667 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na na yes na na na na na bmse011667 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 bmse011667 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse011667 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 bmse011667 _Chem_comp.ID Z68277692 _Chem_comp.Provenance iNEXT _Chem_comp.Name N-methyl-N-(2-pyridin-2-ylethyl)benzamide _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 18 _Chem_comp.InChI_code InChI=1S/C15H16N2O/c1-17(12-10-14-9-5-6-11-16-14)15(18)13-7-3-2-4-8-13/h2-9,11H,10,12H2,1H3 _Chem_comp.Synonyms P7_C12 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C15H16N2O _Chem_comp.Formula_weight 240.3003399999998 _Chem_comp.Formula_mono_iso_wt_nat 240.126263142 _Chem_comp.Formula_mono_iso_wt_13C 255.17658571200008 _Chem_comp.Formula_mono_iso_wt_15N 242.120332928 _Chem_comp.Formula_mono_iso_wt_13C_15N 257.17065549800014 _Chem_comp.Image_file_name bmse011667.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011667.sdf _Chem_comp.Struct_file_format sdf 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 O=C(C=1C=CC=CC1)N(C)CCC2=NC=CC=C2 SMILES Bruker_TopSpin_FBS na bmse011667 Z68277692 CN(CCc1ccccn1)C(=O)c1ccccc1 SMILES_CANONICAL RDKit 2017.09.3 bmse011667 Z68277692 CN(CCc1ccccn1)C(=O)c1ccccc1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011667 Z68277692 CN(CCc1ccccn1)C(=O)c1ccccc1 SMILES RDKit 2017.09.3 bmse011667 Z68277692 CN(C(=O)c1ccccc1)CCc1ccccn1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011667 Z68277692 CN(C(=O)c1ccccc1)CCc1ccccn1 SMILES OpenBabel 2.3.2 bmse011667 Z68277692 InChI=1S/C15H16N2O/c1-17(12-10-14-9-5-6-11-16-14)15(18)13-7-3-2-4-8-13/h2-9,11H,10,12H2,1H3 InChI OpenBabel 2.3.2 bmse011667 Z68277692 ODNBJUNZVHSOQB-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011667 Z68277692 InChI=1S/C15H16N2O/c1-17(12-10-14-9-5-6-11-16-14)15(18)13-7-3-2-4-8-13/h2-9,11H,10,12H2,1H3 InChI ALATIS na bmse011667 Z68277692 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N-methyl-N-(2-pyridin-2-ylethyl)benzamide 'IUPAC NAME' http://cactus.nci.nih.gov/chemical/structure na bmse011667 Z68277692 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C N 0 no 1 bmse011667 Z68277692 C2 C N 0 yes 2 bmse011667 Z68277692 C3 C N 0 yes 3 bmse011667 Z68277692 C4 C N 0 yes 4 bmse011667 Z68277692 C5 C N 0 yes 5 bmse011667 Z68277692 C6 C N 0 yes 6 bmse011667 Z68277692 C7 C N 0 yes 7 bmse011667 Z68277692 C8 C N 0 yes 8 bmse011667 Z68277692 C9 C N 0 yes 9 bmse011667 Z68277692 C10 C N 0 no 10 bmse011667 Z68277692 C11 C N 0 yes 11 bmse011667 Z68277692 C12 C N 0 no 12 bmse011667 Z68277692 C13 C N 0 yes 13 bmse011667 Z68277692 C14 C N 0 yes 14 bmse011667 Z68277692 C15 C N 0 no 15 bmse011667 Z68277692 N16 N N 0 yes 16 bmse011667 Z68277692 N17 N N 0 no 17 bmse011667 Z68277692 O18 O N 0 no 18 bmse011667 Z68277692 H19 H N 0 no 19 bmse011667 Z68277692 H20 H N 0 no 20 bmse011667 Z68277692 H21 H N 0 no 21 bmse011667 Z68277692 H22 H N 0 no 22 bmse011667 Z68277692 H23 H N 0 no 23 bmse011667 Z68277692 H24 H N 0 no 24 bmse011667 Z68277692 H25 H N 0 no 25 bmse011667 Z68277692 H26 H N 0 no 26 bmse011667 Z68277692 H27 H N 0 no 27 bmse011667 Z68277692 H28 H N 0 no 28 bmse011667 Z68277692 H29 H N 0 no 29 bmse011667 Z68277692 H30 H N 0 no 30 bmse011667 Z68277692 H31 H N 0 no 31 bmse011667 Z68277692 H32 H N 0 no 32 bmse011667 Z68277692 H33 H N 0 no 33 bmse011667 Z68277692 H34 H N 0 no 34 bmse011667 Z68277692 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C9 C1 bmse011667 Z68277692 author C18 C2 bmse011667 Z68277692 author C15 C3 bmse011667 Z68277692 author C16 C4 bmse011667 Z68277692 author C17 C5 bmse011667 Z68277692 author C14 C6 bmse011667 Z68277692 author C12 C7 bmse011667 Z68277692 author C11 C8 bmse011667 Z68277692 author C13 C9 bmse011667 Z68277692 author C7 C10 bmse011667 Z68277692 author C10 C11 bmse011667 Z68277692 author C6 C12 bmse011667 Z68277692 author C5 C13 bmse011667 Z68277692 author C8 C14 bmse011667 Z68277692 author C1 C15 bmse011667 Z68277692 author N4 N16 bmse011667 Z68277692 author N2 N17 bmse011667 Z68277692 author O3 O18 bmse011667 Z68277692 author H24 H19 bmse011667 Z68277692 author H25 H20 bmse011667 Z68277692 author H23 H21 bmse011667 Z68277692 author H34 H22 bmse011667 Z68277692 author H31 H23 bmse011667 Z68277692 author H32 H24 bmse011667 Z68277692 author H33 H25 bmse011667 Z68277692 author H30 H26 bmse011667 Z68277692 author H28 H27 bmse011667 Z68277692 author H27 H28 bmse011667 Z68277692 author H29 H29 bmse011667 Z68277692 author H21 H30 bmse011667 Z68277692 author H22 H31 bmse011667 Z68277692 author H26 H32 bmse011667 Z68277692 author H19 H33 bmse011667 Z68277692 author H20 H34 bmse011667 Z68277692 ALATIS C1 C1 bmse011667 Z68277692 ALATIS C2 C2 bmse011667 Z68277692 ALATIS C3 C3 bmse011667 Z68277692 ALATIS C4 C4 bmse011667 Z68277692 ALATIS C5 C5 bmse011667 Z68277692 ALATIS C6 C6 bmse011667 Z68277692 ALATIS C7 C7 bmse011667 Z68277692 ALATIS C8 C8 bmse011667 Z68277692 ALATIS C9 C9 bmse011667 Z68277692 ALATIS C10 C10 bmse011667 Z68277692 ALATIS C11 C11 bmse011667 Z68277692 ALATIS C12 C12 bmse011667 Z68277692 ALATIS C13 C13 bmse011667 Z68277692 ALATIS C14 C14 bmse011667 Z68277692 ALATIS C15 C15 bmse011667 Z68277692 ALATIS N16 N16 bmse011667 Z68277692 ALATIS N17 N17 bmse011667 Z68277692 ALATIS O18 O18 bmse011667 Z68277692 ALATIS H19 H19 bmse011667 Z68277692 ALATIS H20 H20 bmse011667 Z68277692 ALATIS H21 H21 bmse011667 Z68277692 ALATIS H22 H22 bmse011667 Z68277692 ALATIS H23 H23 bmse011667 Z68277692 ALATIS H24 H24 bmse011667 Z68277692 ALATIS H25 H25 bmse011667 Z68277692 ALATIS H26 H26 bmse011667 Z68277692 ALATIS H27 H27 bmse011667 Z68277692 ALATIS H28 H28 bmse011667 Z68277692 ALATIS H29 H29 bmse011667 Z68277692 ALATIS H30 H30 bmse011667 Z68277692 ALATIS H31 H31 bmse011667 Z68277692 ALATIS H32 H32 bmse011667 Z68277692 ALATIS H33 H33 bmse011667 Z68277692 ALATIS H34 H34 bmse011667 Z68277692 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent AROM C2 C3 yes N 1 bmse011667 Z68277692 2 covalent AROM C2 C4 yes N 2 bmse011667 Z68277692 3 covalent AROM C3 C7 yes N 3 bmse011667 Z68277692 4 covalent AROM C4 C8 yes N 4 bmse011667 Z68277692 5 covalent AROM C5 C9 yes N 5 bmse011667 Z68277692 6 covalent AROM C6 C5 yes N 6 bmse011667 Z68277692 7 covalent AROM C6 C11 yes N 7 bmse011667 Z68277692 8 covalent AROM C7 C13 yes N 8 bmse011667 Z68277692 9 covalent AROM C8 C13 yes N 9 bmse011667 Z68277692 10 covalent AROM C9 C14 yes N 10 bmse011667 Z68277692 11 covalent AROM C11 N16 yes N 11 bmse011667 Z68277692 12 covalent AROM N16 C14 yes N 12 bmse011667 Z68277692 13 carbonyl DOUB O18 C15 no N 13 bmse011667 Z68277692 14 covalent SING C1 N17 no N 14 bmse011667 Z68277692 15 covalent SING C1 H19 no N 15 bmse011667 Z68277692 16 covalent SING C1 H20 no N 16 bmse011667 Z68277692 17 covalent SING C1 H21 no N 17 bmse011667 Z68277692 18 covalent SING C2 H22 no N 18 bmse011667 Z68277692 19 covalent SING C3 H23 no N 19 bmse011667 Z68277692 20 covalent SING C4 H24 no N 20 bmse011667 Z68277692 21 covalent SING C5 H25 no N 21 bmse011667 Z68277692 22 covalent SING C6 H26 no N 22 bmse011667 Z68277692 23 covalent SING C7 H27 no N 23 bmse011667 Z68277692 24 covalent SING C8 H28 no N 24 bmse011667 Z68277692 25 covalent SING C9 H29 no N 25 bmse011667 Z68277692 26 covalent SING C10 C12 no N 26 bmse011667 Z68277692 27 covalent SING C10 H30 no N 27 bmse011667 Z68277692 28 covalent SING C10 H31 no N 28 bmse011667 Z68277692 29 covalent SING C11 H32 no N 29 bmse011667 Z68277692 30 covalent SING C12 N17 no N 30 bmse011667 Z68277692 31 covalent SING C12 H33 no N 31 bmse011667 Z68277692 32 covalent SING C12 H34 no N 32 bmse011667 Z68277692 33 covalent SING C13 C15 no N 33 bmse011667 Z68277692 34 covalent SING C14 C10 no N 34 bmse011667 Z68277692 35 amide SING N17 C15 no N 35 bmse011667 Z68277692 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011667 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Z68277692 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011667 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011667 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011667 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011667 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011667 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011667 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011667 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse011667 _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 6.0 ? pH bmse011667 1 pressure 1 . atm bmse011667 1 temperature 298 0.1 K bmse011667 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011667 _Software.ID 1 _Software.Name TopSpin _Software.Version 4.0.3 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/ bmse011667 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011667 1 'peak picking' bmse011667 1 processing bmse011667 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_Bruker _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_Bruker _NMR_spectrometer.Entry_ID bmse011667 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse011667 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $spectrometer_Bruker bmse011667 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory 'NMR experiment directory' nmr/set01/ bmse011667 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011667 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011667 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011667 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011667 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set _Chem_shift_reference.Entry_ID bmse011667 _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 TSP 'methyl protons' ppm 0.0 internal direct 1.0 bmse011667 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H _Spectral_peak_list.Entry_ID bmse011667 _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.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 600.1728185 H 1 'Full H' 12.0157698570257 ppm bmse011667 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse011667 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011667 1 2 bmse011667 1 3 bmse011667 1 4 bmse011667 1 5 bmse011667 1 6 bmse011667 1 7 bmse011667 1 8 bmse011667 1 9 bmse011667 1 10 bmse011667 1 11 bmse011667 1 12 bmse011667 1 13 bmse011667 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Details _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.0669 m_6H bmse011667 1 2 1 6.7233 d_2H bmse011667 1 3 1 7.1025 m_1H bmse011667 1 4 1 3.7095 m_2H bmse011667 1 5 1 2.6026 DMSO bmse011667 1 6 1 7.7022 m_1H bmse011667 1 7 1 8.1722 m_1H bmse011667 1 8 1 3.8248 t_1H bmse011667 1 9 1 7.2765 m_3H bmse011667 1 10 1 7.1529 d_1H bmse011667 1 11 1 2.7953 m_3H bmse011667 1 12 1 7.3835 m_3H_Q1 bmse011667 1 13 1 2.8888 m_2H bmse011667 1 stop_ loop_ _Peak_coupling.ID _Peak_coupling.Peak_ID _Peak_coupling.Spectral_dim_ID _Peak_coupling.Coupling_val _Peak_coupling.Entry_ID _Peak_coupling.Spectral_peak_list_ID 1 1 1 0.0000 bmse011667 1 2 2 1 7.3726 bmse011667 1 3 3 1 7.8128 bmse011667 1 4 4 1 6.1072 bmse011667 1 5 5 1 1.9532 bmse011667 1 6 6 1 3.4112 bmse011667 1 7 7 1 5.0618 bmse011667 1 8 8 1 6.5473 bmse011667 1 9 9 1 4.0915 bmse011667 1 10 10 1 6.9325 bmse011667 1 11 11 1 6.4923 bmse011667 1 12 12 1 3.5370 bmse011667 1 13 13 1 6.1072 bmse011667 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011667 1 2 bmse011667 1 3 bmse011667 1 4 bmse011667 1 5 bmse011667 1 6 bmse011667 1 7 bmse011667 1 8 bmse011667 1 9 bmse011667 1 10 bmse011667 1 11 bmse011667 1 12 bmse011667 1 13 bmse011667 1 14 bmse011667 1 15 bmse011667 1 16 bmse011667 1 17 bmse011667 1 18 bmse011667 1 19 bmse011667 1 20 bmse011667 1 21 bmse011667 1 22 bmse011667 1 23 bmse011667 1 24 bmse011667 1 25 bmse011667 1 26 bmse011667 1 27 bmse011667 1 28 bmse011667 1 29 bmse011667 1 30 bmse011667 1 31 bmse011667 1 32 bmse011667 1 33 bmse011667 1 34 bmse011667 1 35 bmse011667 1 36 bmse011667 1 37 bmse011667 1 38 bmse011667 1 39 bmse011667 1 40 bmse011667 1 41 bmse011667 1 42 bmse011667 1 43 bmse011667 1 44 bmse011667 1 45 bmse011667 1 46 bmse011667 1 47 bmse011667 1 48 bmse011667 1 49 bmse011667 1 50 bmse011667 1 51 bmse011667 1 52 bmse011667 1 53 bmse011667 1 54 bmse011667 1 55 bmse011667 1 56 bmse011667 1 57 bmse011667 1 58 bmse011667 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 3.0669 bmse011667 1 2 1 6.7172 bmse011667 1 3 1 6.7295 bmse011667 1 4 1 7.0960 bmse011667 1 5 1 7.1090 bmse011667 1 6 1 3.7197 bmse011667 1 7 1 3.7096 bmse011667 1 8 1 3.6993 bmse011667 1 9 1 2.5961 bmse011667 1 10 1 2.5996 bmse011667 1 11 1 2.6027 bmse011667 1 12 1 2.6056 bmse011667 1 13 1 2.6091 bmse011667 1 14 1 7.7164 bmse011667 1 15 1 7.7137 bmse011667 1 16 1 7.7036 bmse011667 1 17 1 7.7009 bmse011667 1 18 1 7.6908 bmse011667 1 19 1 7.6880 bmse011667 1 20 1 8.1765 bmse011667 1 21 1 8.1680 bmse011667 1 22 1 3.8139 bmse011667 1 23 1 3.8249 bmse011667 1 24 1 3.8357 bmse011667 1 25 1 7.3140 bmse011667 1 26 1 7.3043 bmse011667 1 27 1 7.3017 bmse011667 1 28 1 7.2907 bmse011667 1 29 1 7.2804 bmse011667 1 30 1 7.2775 bmse011667 1 31 1 7.2693 bmse011667 1 32 1 7.2649 bmse011667 1 33 1 7.2617 bmse011667 1 34 1 7.2518 bmse011667 1 35 1 7.2419 bmse011667 1 36 1 7.2390 bmse011667 1 37 1 7.1471 bmse011667 1 38 1 7.1587 bmse011667 1 39 1 2.8007 bmse011667 1 40 1 2.7899 bmse011667 1 41 1 7.4247 bmse011667 1 42 1 7.4141 bmse011667 1 43 1 7.4115 bmse011667 1 44 1 7.4049 bmse011667 1 45 1 7.4027 bmse011667 1 46 1 7.4000 bmse011667 1 47 1 7.3886 bmse011667 1 48 1 7.3787 bmse011667 1 49 1 7.3761 bmse011667 1 50 1 7.3673 bmse011667 1 51 1 7.3668 bmse011667 1 52 1 7.3648 bmse011667 1 53 1 7.3615 bmse011667 1 54 1 7.3549 bmse011667 1 55 1 7.3422 bmse011667 1 56 1 2.8990 bmse011667 1 57 1 2.8885 bmse011667 1 58 1 2.8786 bmse011667 1 stop_ save_