@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 prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.57992/nmrxiv.p165.s1733.d7690> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ],
        [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "NA" ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -Iq Nucleus: 13C NMR Solvent: CDCl3 NMR Probe: Z127784_0003 (CP BBO 500S1 BBF-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 297.9995 Observed Frequency: 125.770361 Magnetic Field Strength: 11.745735907794952 Number of Scans: 128 NMR Pulse Sequence: zgdc30 Spectral Width: 271.025609169337 Number of Data Points: 170450 Relaxation Delay: 1.2 Observed Frequency: 125.784826 Nucleus: 19F NMR Solvent: CDCl3 NMR Probe: Z104275_0291 (PA BBO 300S1 BBF-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.0022 Observed Frequency: 282.404355 Magnetic Field Strength: 7.047908290811697 Number of Scans: 128 NMR Pulse Sequence: zgfhigqn Spectral Width: 237.145715453412 Number of Data Points: 267850 Relaxation Delay: 1 Observed Frequency: 282.37611456 Nucleus: 1H NMR Solvent: CDCl3 NMR Probe: Z127784_0003 (CP BBO 500S1 BBF-H-D-05 Z) NMR Pulse Sequence: 1d Temperature: 298.0006 Observed Frequency: 500.18 Magnetic Field Strength: 11.747525129864373 Number of Scans: 8 NMR Pulse Sequence: zg30 Spectral Width: 22.2140918006466 Number of Data Points: 88234 Relaxation Delay: 0.5 Observed Frequency: 500.18300144" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p165.s1733.d7690" ;
    dct:issued "2026-03-21"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2026-03-21"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p165.s1733.d7690/sample> ;
    dct:title "Iq[Iq-19F]" ;
    dcat:landingPage <https://nmrxiv.org/D7690> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p165.s1733.d7690/analysis> .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

<http://purl.allotrope.org/ontologies/process#AFP_0003618> a schema1:DefinedTerm ;
    schema1:name "peak identification" .

chmo:0000800 a schema1:DefinedTerm ;
    schema1:name "spectrum" .

<https://doi.org/10.57992/nmrxiv.p165.s1733.d7690/analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p165.s1733.d7690/spectrum> .

<https://doi.org/10.57992/nmrxiv.p165.s1733.d7690/sample> a prov:Entity ;
    dct:relation [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "not available" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "FC1=CC=C(CNC2(C#CC3CCCCC3)CCCCC2)C=C1" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C21H28FN/c22-20-11-9-19(10-12-20)17-23-21(14-5-2-6-15-21)16-13-18-7-3-1-4-8-18/h9-12,18,23H,1-8,14-15,17H2" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "FC1=CC=C(CNC2(C#CC3CCCCC3)CCCCC2)C=C1" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "QRIGAYNYQQVRDK-UHFFFAOYSA-N" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "not available" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "QRIGAYNYQQVRDK-UHFFFAOYSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C21H28FN/c22-20-11-9-19(10-12-20)17-23-21(14-5-2-6-15-21)16-13-18-7-3-1-4-8-18/h9-12,18,23H,1-8,14-15,17H2" ] .

<https://doi.org/10.57992/nmrxiv.p165.s1733.d7690/spectrum> a chmo:0000800,
        prov:Entity .

<https://nmrxiv.org/D7690> a foaf:Document .

<https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> a foaf:Organization ;
    foaf:name "nmrXiv" .

cheminf:000018 a schema1:DefinedTerm ;
    schema1:name "SMILES" .

cheminf:000037 a schema1:DefinedTerm ;
    schema1:name "IUPACChemicalFormula" .

cheminf:000059 a schema1:DefinedTerm ;
    schema1:name "InChiKey" .

cheminf:000113 a schema1:DefinedTerm ;
    schema1:name "InChi" .