@prefix adms: <http://www.w3.org/ns/adms#> .
@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 dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix ns1: <http://qudt.org/schema/qudt/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Benjamin Goerling" ] ;
    dct:description "dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    dct:identifier "https://doi.org/10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400" ;
    dct:issued "2024-09-06"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-02"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "Chemotion - Repository " ] ;
    dct:subject <https://doi.org/10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400#sample> ;
    dct:title "1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/10-14272-xfnlwzctedtrgb-kjwhezoqsa-n-nmr-1h-cdcl3-400" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400#measurement> .

chmo:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400#measurement> a chmo:0000593,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/67541844> a chebi:23367 ;
    sio:000008 [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C17H22Cl3NO9" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "XFNLWZCTEDTRGB-KJWHEZOQSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "C=CCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-prop-2-enoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate" ],
        [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
            dct:title "assigned exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "490.71687999999983"^^xsd:float ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C17H22Cl3NO9/c1-5-6-26-15-12(21-16(25)17(18,19)20)14(29-10(4)24)13(28-9(3)23)11(30-15)7-27-8(2)22/h5,11-15H,1,6-7H2,2-4H3,(H,21,25)/t11-,12-,13-,14-,15-/m1/s1" ] .

<https://www.chemotion-repository.net/inchikey/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400> a foaf:Document .

<https://doi.org/10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/NMR/1H/CDCl3/400#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/67541844> ;
    dct:title "evaluated sample" .