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129 lines (113 loc) · 6.06 KB
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@base <https://search.nfdi4chem.de/dataset/> .
@prefix AFR: <http://purl.allotrope.org/ontologies/result#AFR_> .
@prefix BFO: <http://purl.obolibrary.org/obo/BFO_> .
@prefix CHEBI: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix CHEMINF: <http://semanticscience.org/resource/CHEMINF_> .
@prefix CHMO: <http://purl.obolibrary.org/obo/CHMO_> .
@prefix NCIT: <http://purl.obolibrary.org/obo/NCIT_> .
@prefix NMR: <http://nmrML.org/nmrCV#NMR:> .
@prefix SIO: <http://semanticscience.org/resource/SIO_> .
@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dcterms: <http://purl.org/dc/terms/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix qudt: <http://qudt.org/schema/qudt/> .
@prefix schema1: <http://schema.org/> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .
<https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000604> a dcat:Dataset ;
dcterms:description "Dataset analysing Sample ID: CRS-50440 with heteronuclear single quantum coherence (HSQC) NMR spectroscopy" ;
dcterms:subject <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2> ;
dcterms:title "heteronuclear single quantum coherence (HSQC) dataset" ;
adms:identifier [ a adms:Identifier ;
skos:notation "https://www.chemotion-repository.net/pid/50438" ] ;
dcat:theme [ a skos:Concept ;
skos:prefLabel "Science and technology" ] ;
prov:wasGeneratedBy <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000604#X27932> .
NMR:1000371 a schema1:DefinedTerm ;
schema1:name "AVANCE III HD" .
NMR:1400025 a schema1:DefinedTerm ;
schema1:name "sample temperature in magnet" .
NMR:1400037 a schema1:DefinedTerm ;
schema1:name "NMR pulse sequence" .
NMR:1400087 a schema1:DefinedTerm ;
schema1:name "number of scans" .
CHEBI:59999 a schema1:DefinedTerm ;
schema1:name "chemical substance" .
CHEBI:85365 a schema1:DefinedTerm ;
schema1:name "deuterated chloroform" .
CHMO:0000604 a schema1:DefinedTerm ;
schema1:name "heteronuclear single quantum coherence" .
NCIT:C45790 a schema1:DefinedTerm ;
schema1:name "Solvent" .
<https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2#EvaluatedCompound> a CHEBI:23367 ;
dcterms:description "compound assigned to doi:10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2" ;
SIO:000008 [ a AFR:0002409 ;
dcterms:description "Molar mass as specified in the Chemotion repository." ;
qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
qudt:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
prov:value "204.072119"^^xsd:float ],
[ a CHEMINF:000107 ;
dcterms:description "Chemotion IUPAC name" ;
prov:value "N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine" ],
[ a AFR:0002409 ;
dcterms:description "Molar mass as specified in PubChem" ;
qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
qudt:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
prov:value "204.29"^^xsd:float ],
[ a CHEMINF:000018 ;
dcterms:description "assigned SMILES" ;
prov:value "CNCc1csc(n1)c1ccccc1" ],
[ a CHEMINF:000042 ;
dcterms:description "assigned molecular formula" ;
prov:value "C11H12N2S" ],
[ a CHEMINF:000113 ;
dcterms:description "assigned InChi" ;
prov:value "InChI=1S/C11H12N2S/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3" ],
[ a CHEMINF:000059 ;
dcterms:description "assigned InChiKey" ;
prov:value "KVOIVNBYNQXCNY-BOCHJOTCSA-N" ],
[ a CHEMINF:000107 ;
dcterms:description "PubChem IUPAC name" ;
prov:value "Methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine" ] ;
adms:identifier [ a adms:Identifier ;
skos:notation "https://pubchem.ncbi.nlm.nih.gov/compound/26248854" ] .
<https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000604#X27932> a CHMO:0000604,
prov:Activity ;
dcterms:description "heteronuclear single quantum coherence (HSQC) NMR spectroscopy." ;
dcterms:relation [ a NMR:1400025,
qudt:Quantity ;
dcterms:description "used sample temperature setting" ;
qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Temperature> ;
qudt:unit <https://qudt.org/vocab/unit/K> ;
prov:value "300.1"^^xsd:float ],
[ a NMR:1400087,
qudt:Quantity ;
dcterms:description "used number of scans" ;
qudt:hasQuantityKind <http://qudt.org/vocab/quantitykind/Count> ;
qudt:unit <http://qudt.org/vocab/unit/NUM> ;
prov:value "2.0"^^xsd:float ],
[ a NMR:1400037,
prov:Entity ;
dcterms:description "used pulse program" ;
prov:value "hsqcedetgp" ] ;
dcterms:title "X27932" ;
prov:used <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2> ;
prov:wasAssociatedWith <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000604#X27932_NMR_Solvent>,
<https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000604#X27932_NMR_Spectrometer> .
<https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000604#X27932_NMR_Solvent> a NCIT:C45790,
prov:Agent ;
dcterms:description "used solvent" ;
dcterms:hasPart <https://pubchem.ncbi.nlm.nih.gov/compound/71583> .
<https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000604#X27932_NMR_Spectrometer> a NMR:1000371,
prov:Agent ;
dcterms:description "used NMR spectrometer" ;
dcterms:title "Avance III 400 NMR spectrometer" .
<https://pubchem.ncbi.nlm.nih.gov/compound/71583> a CHEBI:85365,
prov:Agent ;
dcterms:title "chloroform-D1 (CDCl3)" .
<https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2> a CHEBI:59999,
SIO:001378 ;
BFO:0000051 <https://doi.org/10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N.2#EvaluatedCompound> ;
dcterms:description "The analysed chemical substance sample CRS-50440." ;
dcterms:title "CRS-50440" .