data_bmse011355 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse011355 _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/bmse011355 loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 NMR solution bmse011355 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. . bmse011355 2 Christian Richter C. . bmse011355 3 Till Kuehn T. . bmse011355 4 Kamal Azzaoui K. . bmse011355 5 Marcel Blommers M. J.J. bmse011355 6 Rebecca 'Del Conte' R. . bmse011355 7 Marco Fragai M. . bmse011355 8 Nils Trieloff N. . bmse011355 9 Peter Schmieder P. . bmse011355 10 Marc Nazare M. . bmse011355 11 Edgar Specker E. . bmse011355 12 Vladimir Ivanov V. . bmse011355 13 Hartmut Oschkinat H. . bmse011355 14 Lucia Banci L. . bmse011355 15 Harald Schwalbe H. . bmse011355 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Entry_ID 1 iNEXT 'Infrastructure for NMR' bmse011355 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 1 bmse011355 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 10 bmse011355 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Type _Release.Author _Release.Entry_ID 1 NMR-STAR 3.2.11.4 2020-09-15 original author bmse011355 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.Name _Auxiliary_files.Format _Auxiliary_files.URI _Auxiliary_files.Details _Auxiliary_files.Entry_ID 3 bmse011355.sdf sdf na 'Structure Definition File' bmse011355 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID bmse011355 _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. . bmse011355 1 2 Christian Richter C. . bmse011355 1 3 Till Kuehn T. . bmse011355 1 4 Kamal Azzaoui K. . bmse011355 1 5 Marcel Blommers M. J.J. bmse011355 1 6 Rebecca 'Del Conte' R. . bmse011355 1 7 Marco Fragai M. . bmse011355 1 8 Nils Trieloff N. . bmse011355 1 9 Peter Schmieder P. . bmse011355 1 10 Marc Nazare M. . bmse011355 1 11 Edgar Specker E. . bmse011355 1 12 Vladimir Ivanov V. . bmse011355 1 13 Hartmut Oschkinat H. . bmse011355 1 14 Lucia Banci L. . bmse011355 1 15 Harald Schwalbe H. . bmse011355 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse011355 _Assembly.ID 1 _Assembly.Name 'methyl N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamate' _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 Z1119505742 1 $entity_1 yes native no no bmse011355 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 Z1119505742 C1 C bmse011355 1 2 1 1 1 1 Z1119505742 C2 C bmse011355 1 3 1 1 1 1 Z1119505742 C3 C bmse011355 1 4 1 1 1 1 Z1119505742 C4 C bmse011355 1 5 1 1 1 1 Z1119505742 C5 C bmse011355 1 6 1 1 1 1 Z1119505742 C6 C bmse011355 1 7 1 1 1 1 Z1119505742 C7 C bmse011355 1 8 1 1 1 1 Z1119505742 C8 C bmse011355 1 9 1 1 1 1 Z1119505742 C9 C bmse011355 1 10 1 1 1 1 Z1119505742 C10 C bmse011355 1 11 1 1 1 1 Z1119505742 N11 N bmse011355 1 12 1 1 1 1 Z1119505742 N12 N bmse011355 1 13 1 1 1 1 Z1119505742 N13 N bmse011355 1 14 1 1 1 1 Z1119505742 O14 O bmse011355 1 15 1 1 1 1 Z1119505742 O15 O bmse011355 1 16 1 1 1 1 Z1119505742 S16 S bmse011355 1 17 1 1 1 1 Z1119505742 H17 H bmse011355 1 18 1 1 1 1 Z1119505742 H18 H bmse011355 1 19 1 1 1 1 Z1119505742 H19 H bmse011355 1 20 1 1 1 1 Z1119505742 H20 H bmse011355 1 21 1 1 1 1 Z1119505742 H21 H bmse011355 1 22 1 1 1 1 Z1119505742 H22 H bmse011355 1 23 1 1 1 1 Z1119505742 H23 H bmse011355 1 24 1 1 1 1 Z1119505742 H24 H bmse011355 1 25 1 1 1 1 Z1119505742 H25 H bmse011355 1 26 1 1 1 1 Z1119505742 H26 H bmse011355 1 27 1 1 1 1 Z1119505742 H27 H bmse011355 1 28 1 1 1 1 Z1119505742 H28 H bmse011355 1 29 1 1 1 1 Z1119505742 H29 H bmse011355 1 30 1 1 1 1 Z1119505742 H30 H bmse011355 1 31 1 1 1 1 Z1119505742 H31 H bmse011355 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse011355 _Entity.ID 1 _Entity.Name 'methyl N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamate' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID Z1119505742 _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 241.30999999999986 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 Z1119505742 $chem_comp_1 bmse011355 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 bmse011355 _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 bmse011355 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 bmse011355 _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' bmse011355 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 bmse011355 _Chem_comp.ID Z1119505742 _Chem_comp.Provenance iNEXT _Chem_comp.Name 'methyl N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]carbamate' _Chem_comp.Type non-polymer _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 16 _Chem_comp.InChI_code InChI=1S/C10H15N3O2S/c1-15-10(14)11-9-13-12-8(16-9)6-7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,13,14) _Chem_comp.Synonyms P4_C09 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Formula C10H15N3O2S _Chem_comp.Formula_weight 241.30999999999986 _Chem_comp.Formula_mono_iso_wt_nat 241.088497735 _Chem_comp.Formula_mono_iso_wt_13C 251.12204611500005 _Chem_comp.Formula_mono_iso_wt_15N 244.07960241400002 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.11315079400006 _Chem_comp.Image_file_name bmse011355.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse011355.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(OC)NC1=NN=C(S1)CC2CCCC2 SMILES Bruker_TopSpin_FBS na bmse011355 Z1119505742 COC(=O)Nc1nnc(CC2CCCC2)s1 SMILES_CANONICAL RDKit 2017.09.3 bmse011355 Z1119505742 COC(=O)Nc1nnc(CC2CCCC2)s1 SMILES_ISOMERIC RDKit 2017.09.3 bmse011355 Z1119505742 COC(=O)Nc1nnc(CC2CCCC2)s1 SMILES RDKit 2017.09.3 bmse011355 Z1119505742 COC(=O)Nc1nnc(s1)CC1CCCC1 SMILES_CANONICAL OpenBabel 2.3.2 bmse011355 Z1119505742 COC(=O)Nc1nnc(s1)CC1CCCC1 SMILES OpenBabel 2.3.2 bmse011355 Z1119505742 InChI=1S/C10H15N3O2S/c1-15-10(14)11-9-13-12-8(16-9)6-7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,13,14) InChI OpenBabel 2.3.2 bmse011355 Z1119505742 HOILMJCAEGXJHH-UHFFFAOYSA-N InChI_KEY OpenBabel 2.3.2 bmse011355 Z1119505742 InChI=1S/C10H15N3O2S/c1-15-10(14)11-9-13-12-8(16-9)6-7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,13,14) InChI ALATIS na bmse011355 Z1119505742 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 bmse011355 Z1119505742 C2 C N 0 no 2 bmse011355 Z1119505742 C3 C N 0 no 3 bmse011355 Z1119505742 C4 C N 0 no 4 bmse011355 Z1119505742 C5 C N 0 no 5 bmse011355 Z1119505742 C6 C N 0 no 6 bmse011355 Z1119505742 C7 C N 0 no 7 bmse011355 Z1119505742 C8 C N 0 yes 8 bmse011355 Z1119505742 C9 C N 0 yes 9 bmse011355 Z1119505742 C10 C N 0 no 10 bmse011355 Z1119505742 N11 N N 0 no 11 bmse011355 Z1119505742 N12 N N 0 yes 12 bmse011355 Z1119505742 N13 N N 0 yes 13 bmse011355 Z1119505742 O14 O N 0 no 14 bmse011355 Z1119505742 O15 O N 0 no 15 bmse011355 Z1119505742 S16 S N 0 yes 16 bmse011355 Z1119505742 H17 H N 0 no 17 bmse011355 Z1119505742 H18 H N 0 no 18 bmse011355 Z1119505742 H19 H N 0 no 19 bmse011355 Z1119505742 H20 H N 0 no 20 bmse011355 Z1119505742 H21 H N 0 no 21 bmse011355 Z1119505742 H22 H N 0 no 22 bmse011355 Z1119505742 H23 H N 0 no 23 bmse011355 Z1119505742 H24 H N 0 no 24 bmse011355 Z1119505742 H25 H N 0 no 25 bmse011355 Z1119505742 H26 H N 0 no 26 bmse011355 Z1119505742 H27 H N 0 no 27 bmse011355 Z1119505742 H28 H N 0 no 28 bmse011355 Z1119505742 H29 H N 0 no 29 bmse011355 Z1119505742 H30 H N 0 no 30 bmse011355 Z1119505742 H31 H N 0 no 31 bmse011355 Z1119505742 stop_ loop_ _Atom_nomenclature.Naming_system _Atom_nomenclature.Atom_name _Atom_nomenclature.Atom_ID _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID author C12 C1 bmse011355 Z1119505742 author C15 C2 bmse011355 Z1119505742 author C16 C3 bmse011355 Z1119505742 author C14 C4 bmse011355 Z1119505742 author C13 C5 bmse011355 Z1119505742 author C9 C6 bmse011355 Z1119505742 author C11 C7 bmse011355 Z1119505742 author C6 C8 bmse011355 Z1119505742 author C1 C9 bmse011355 Z1119505742 author C7 C10 bmse011355 Z1119505742 author N5 N11 bmse011355 Z1119505742 author N4 N12 bmse011355 Z1119505742 author N3 N13 bmse011355 Z1119505742 author O8 O14 bmse011355 Z1119505742 author O10 O15 bmse011355 Z1119505742 author S2 S16 bmse011355 Z1119505742 author H23 H17 bmse011355 Z1119505742 author H21 H18 bmse011355 Z1119505742 author H22 H19 bmse011355 Z1119505742 author H28 H20 bmse011355 Z1119505742 author H29 H21 bmse011355 Z1119505742 author H30 H22 bmse011355 Z1119505742 author H31 H23 bmse011355 Z1119505742 author H26 H24 bmse011355 Z1119505742 author H27 H25 bmse011355 Z1119505742 author H24 H26 bmse011355 Z1119505742 author H25 H27 bmse011355 Z1119505742 author H18 H28 bmse011355 Z1119505742 author H19 H29 bmse011355 Z1119505742 author H20 H30 bmse011355 Z1119505742 author H17 H31 bmse011355 Z1119505742 ALATIS C1 C1 bmse011355 Z1119505742 ALATIS C2 C2 bmse011355 Z1119505742 ALATIS C3 C3 bmse011355 Z1119505742 ALATIS C4 C4 bmse011355 Z1119505742 ALATIS C5 C5 bmse011355 Z1119505742 ALATIS C6 C6 bmse011355 Z1119505742 ALATIS C7 C7 bmse011355 Z1119505742 ALATIS C8 C8 bmse011355 Z1119505742 ALATIS C9 C9 bmse011355 Z1119505742 ALATIS C10 C10 bmse011355 Z1119505742 ALATIS N11 N11 bmse011355 Z1119505742 ALATIS N12 N12 bmse011355 Z1119505742 ALATIS N13 N13 bmse011355 Z1119505742 ALATIS O14 O14 bmse011355 Z1119505742 ALATIS O15 O15 bmse011355 Z1119505742 ALATIS S16 S16 bmse011355 Z1119505742 ALATIS H17 H17 bmse011355 Z1119505742 ALATIS H18 H18 bmse011355 Z1119505742 ALATIS H19 H19 bmse011355 Z1119505742 ALATIS H20 H20 bmse011355 Z1119505742 ALATIS H21 H21 bmse011355 Z1119505742 ALATIS H22 H22 bmse011355 Z1119505742 ALATIS H23 H23 bmse011355 Z1119505742 ALATIS H24 H24 bmse011355 Z1119505742 ALATIS H25 H25 bmse011355 Z1119505742 ALATIS H26 H26 bmse011355 Z1119505742 ALATIS H27 H27 bmse011355 Z1119505742 ALATIS H28 H28 bmse011355 Z1119505742 ALATIS H29 H29 bmse011355 Z1119505742 ALATIS H30 H30 bmse011355 Z1119505742 ALATIS H31 H31 bmse011355 Z1119505742 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 C8 N12 yes N 1 bmse011355 Z1119505742 2 covalent AROM C8 S16 yes N 2 bmse011355 Z1119505742 3 covalent AROM N12 N13 yes N 3 bmse011355 Z1119505742 4 covalent AROM N13 C9 yes N 4 bmse011355 Z1119505742 5 covalent AROM S16 C9 yes N 5 bmse011355 Z1119505742 6 carbonyl DOUB O14 C10 no N 6 bmse011355 Z1119505742 7 covalent SING C1 O15 no N 7 bmse011355 Z1119505742 8 covalent SING C1 H17 no N 8 bmse011355 Z1119505742 9 covalent SING C1 H18 no N 9 bmse011355 Z1119505742 10 covalent SING C1 H19 no N 10 bmse011355 Z1119505742 11 covalent SING C2 C4 no N 11 bmse011355 Z1119505742 12 covalent SING C2 H20 no N 12 bmse011355 Z1119505742 13 covalent SING C2 H21 no N 13 bmse011355 Z1119505742 14 covalent SING C3 C2 no N 14 bmse011355 Z1119505742 15 covalent SING C3 C5 no N 15 bmse011355 Z1119505742 16 covalent SING C3 H22 no N 16 bmse011355 Z1119505742 17 covalent SING C3 H23 no N 17 bmse011355 Z1119505742 18 covalent SING C4 C7 no N 18 bmse011355 Z1119505742 19 covalent SING C4 H24 no N 19 bmse011355 Z1119505742 20 covalent SING C4 H25 no N 20 bmse011355 Z1119505742 21 covalent SING C5 C7 no N 21 bmse011355 Z1119505742 22 covalent SING C5 H26 no N 22 bmse011355 Z1119505742 23 covalent SING C5 H27 no N 23 bmse011355 Z1119505742 24 covalent SING C6 C8 no N 24 bmse011355 Z1119505742 25 covalent SING C6 H28 no N 25 bmse011355 Z1119505742 26 covalent SING C6 H29 no N 26 bmse011355 Z1119505742 27 covalent SING C7 C6 no N 27 bmse011355 Z1119505742 28 covalent SING C7 H30 no N 28 bmse011355 Z1119505742 29 amide SING C10 N11 no N 29 bmse011355 Z1119505742 30 covalent SING N11 C9 no N 30 bmse011355 Z1119505742 31 covalent SING N11 H31 no N 31 bmse011355 Z1119505742 32 ester SING O15 C10 no N 32 bmse011355 Z1119505742 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse011355 _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 Z1119505742 'natural abundance' 1 $assembly_1 1 $entity_1 solute 1 mM bmse011355 1 2 'Potassium phosphate' 'natural abundance' . . . . buffer 25 mM bmse011355 1 3 'Potassium chloride' 'natural abundance' . . . . salt 50 mM bmse011355 1 4 'Magnesium chloride' 'natural abundance' . . . . salt 5 mM bmse011355 1 5 D2O 'natural abundance' . . . . solvent 9 % bmse011355 1 6 H2O 'natural abundance' . . . . solvent 90 % bmse011355 1 7 DMSO '[2H U-100%]' . . . . solvent 1 % bmse011355 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 bmse011355 _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 bmse011355 1 pressure 1 . atm bmse011355 1 temperature 298 0.1 K bmse011355 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse011355 _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/ bmse011355 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' bmse011355 1 'peak picking' bmse011355 1 processing bmse011355 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 bmse011355 _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 bmse011355 _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 bmse011355 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/ bmse011355 1 1 cmcproject.xml text/xml 'spectrum analysis' nmr/set01/1/pdata/1/ bmse011355 1 1 multiplet.txt text 'Peak list' nmr/set01/1/pdata/1/ bmse011355 1 1 spectrum_overview.pdf pdf 'Spectrum image' nmr/set01/1/pdata/1/ bmse011355 1 1 spectrum_overview.png image/png 'Spectral image' nmr/set01/1/pdata/1/ bmse011355 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 bmse011355 _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 bmse011355 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 bmse011355 _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 bmse011355 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 bmse011355 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse011355 1 2 bmse011355 1 3 bmse011355 1 4 bmse011355 1 5 bmse011355 1 6 bmse011355 1 7 bmse011355 1 8 bmse011355 1 9 bmse011355 1 10 bmse011355 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 1.6885 m_2H_Q1 bmse011355 1 2 1 2.8669 s_6H bmse011355 1 3 1 1.2665 t_3H bmse011355 1 4 1 3.7752 s_3H bmse011355 1 5 1 4.0455 m_1H bmse011355 1 6 1 2.1564 sept_1H bmse011355 1 7 1 1.5055 m_4H bmse011355 1 8 1 2.9465 m_4H bmse011355 1 9 1 2.6032 DMSO bmse011355 1 10 1 1.1645 m_2H bmse011355 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 5.3002 bmse011355 1 2 2 1 0.0000 bmse011355 1 3 3 1 7.5927 bmse011355 1 4 4 1 0.0000 bmse011355 1 5 5 1 0.0000 bmse011355 1 6 6 1 7.7945 bmse011355 1 7 7 1 4.2732 bmse011355 1 8 8 1 6.6024 bmse011355 1 9 9 1 1.8432 bmse011355 1 10 10 1 6.5198 bmse011355 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse011355 1 2 bmse011355 1 3 bmse011355 1 4 bmse011355 1 5 bmse011355 1 6 bmse011355 1 7 bmse011355 1 8 bmse011355 1 9 bmse011355 1 10 bmse011355 1 11 bmse011355 1 12 bmse011355 1 13 bmse011355 1 14 bmse011355 1 15 bmse011355 1 16 bmse011355 1 17 bmse011355 1 18 bmse011355 1 19 bmse011355 1 20 bmse011355 1 21 bmse011355 1 22 bmse011355 1 23 bmse011355 1 24 bmse011355 1 25 bmse011355 1 26 bmse011355 1 27 bmse011355 1 28 bmse011355 1 29 bmse011355 1 30 bmse011355 1 31 bmse011355 1 32 bmse011355 1 33 bmse011355 1 34 bmse011355 1 35 bmse011355 1 36 bmse011355 1 37 bmse011355 1 38 bmse011355 1 39 bmse011355 1 40 bmse011355 1 41 bmse011355 1 42 bmse011355 1 43 bmse011355 1 44 bmse011355 1 45 bmse011355 1 46 bmse011355 1 47 bmse011355 1 48 bmse011355 1 49 bmse011355 1 50 bmse011355 1 51 bmse011355 1 52 bmse011355 1 53 bmse011355 1 54 bmse011355 1 55 bmse011355 1 56 bmse011355 1 57 bmse011355 1 58 bmse011355 1 59 bmse011355 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 1.7149 bmse011355 1 2 1 1.7087 bmse011355 1 3 1 1.7028 bmse011355 1 4 1 1.6942 bmse011355 1 5 1 1.6819 bmse011355 1 6 1 1.6735 bmse011355 1 7 1 1.6620 bmse011355 1 8 1 2.8669 bmse011355 1 9 1 1.2538 bmse011355 1 10 1 1.2665 bmse011355 1 11 1 1.2791 bmse011355 1 12 1 3.7752 bmse011355 1 13 1 4.0455 bmse011355 1 14 1 2.1174 bmse011355 1 15 1 2.1304 bmse011355 1 16 1 2.1432 bmse011355 1 17 1 2.1563 bmse011355 1 18 1 2.1691 bmse011355 1 19 1 2.1819 bmse011355 1 20 1 2.1953 bmse011355 1 21 1 1.5696 bmse011355 1 22 1 1.5652 bmse011355 1 23 1 1.5569 bmse011355 1 24 1 1.5510 bmse011355 1 25 1 1.5439 bmse011355 1 26 1 1.5398 bmse011355 1 27 1 1.5354 bmse011355 1 28 1 1.5298 bmse011355 1 29 1 1.5221 bmse011355 1 30 1 1.4929 bmse011355 1 31 1 1.4885 bmse011355 1 32 1 1.4867 bmse011355 1 33 1 1.4792 bmse011355 1 34 1 1.4727 bmse011355 1 35 1 1.4658 bmse011355 1 36 1 1.4614 bmse011355 1 37 1 1.4535 bmse011355 1 38 1 1.4485 bmse011355 1 39 1 1.4414 bmse011355 1 40 1 2.9740 bmse011355 1 41 1 2.9612 bmse011355 1 42 1 2.9485 bmse011355 1 43 1 2.9357 bmse011355 1 44 1 2.9318 bmse011355 1 45 1 2.9190 bmse011355 1 46 1 2.5970 bmse011355 1 47 1 2.6001 bmse011355 1 48 1 2.6031 bmse011355 1 49 1 2.6062 bmse011355 1 50 1 2.6093 bmse011355 1 51 1 1.2080 bmse011355 1 52 1 1.1953 bmse011355 1 53 1 1.1873 bmse011355 1 54 1 1.1825 bmse011355 1 55 1 1.1686 bmse011355 1 56 1 1.1556 bmse011355 1 57 1 1.1479 bmse011355 1 58 1 1.1350 bmse011355 1 59 1 1.1211 bmse011355 1 stop_ save_