@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/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595> 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 "Andreas Schmidt" ] ;
    dct:description """dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

13C NMR (101 MHz, DMSO-d6 [39.52 ppm], ppm) δ = 133.1, 132.1, 131.5, 131.5, 130.9, 130.8, 130.5, 128.8, 128.7, 128.4, 127.3, 126.8, 126.0, 125.0, 123.7, 123.4, 116.9, 99.0, 85.5, 82.4, 80.1, 78.6, 77.6, 56.4, 41.6. Missing signals: due to low resolution and signal intensity, some resonances (5C) are not visible in the spectrum.""" ;
    dct:identifier "https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595" ;
    dct:issued "2026-09-29"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2026-09-29"^^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/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595#sample> ;
    dct:title "13C nuclear magnetic resonance spectroscopy (13C 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-xbssbialmatxml-jimjeqgwsa-n-chmo0000595" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595> ;
    dcat:theme [ a skos:Concept ;
            dct:title "http://publications.europa.eu/resource/authority/data-theme/TECH" ;
            skos:prefLabel "Science and technology" ] ;
    prov:wasGeneratedBy <https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595#measurement> .

chmo:0000595 a schema1:DefinedTerm ;
    schema1:name "13C nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595#measurement> a chmo:0000595,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595#sample> .

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595#sample_compound> a chebi:23367 ;
    sio:000008 [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C30H21N5O4" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C30H21N5O4/c1-2-14-38-24-15-26(39-25(24)16-32-34-31)35-17-22(29(36)33-30(35)37)11-7-18-6-8-21-10-9-19-4-3-5-20-12-13-23(18)28(21)27(19)20/h1,3-6,8-10,12-13,17,24-26H,14-16H2,(H,33,36,37)/t24-,25+,26+/m0/s1" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "XBSSBIALMATXML-JIMJEQGWSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "C#CCO[C@H]1C[C@@H](O[C@@H]1CN=[N+]=[N-])n1cc(C#Cc2ccc3c4c2ccc2c4c(cc3)ccc2)c(=O)[nH]c1=O" ],
        [ 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 "515.51884"^^xsd:float ] .

<https://www.chemotion-repository.net/inchikey/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595> a foaf:Document .

<https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/10.14272/XBSSBIALMATXML-JIMJEQGWSA-N/CHMO0000595#sample_compound> ;
    dct:title "evaluated sample" .