@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.p21.s126.d637> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ],
        [ a dct:Standard ] ;
    dct:creator [ a foaf:Agent ;
            foaf:name "Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW." ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -TBDPS acid Propyl Amine Amide</br>date: 2020-10-08T23:00:01.000Z</br>isFt: false</br>name: TBDPS acid Propyl Amine Amide/1</br>phc0: -102.0202</br>phc1: 4.144707</br>type: NMR FID</br>DECIM: 24</br>aqMod: 3</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TOPSPIN		Version 1.3</br>DSPFVS: 12</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.00006240000000000019</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 500.13</br>digitalFilter: 70.16666666666667</br>fieldStrength: 11.746350827011339</br>numberOfScans: 8</br>pulseSequence: zg30</br>spectralWidth: 16.0213765034678</br>numberOfPoints: 32768</br>relaxationTime: 1</br>acquisitionTime: 2.044660800000006</br>frequencyOffset: 3088.5074780258037</br>originFrequency: 500.133088507478</br>pulseStrength90: 26315.78947368421</br>experimentNumber: 1</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-10-08T23:00:01.000Z</br>isFt: true</br>name: TBDPS acid Propyl Amine Amide/1</br>phc0: -102.0202</br>phc1: 4.144707</br>type: NMR Spectrum</br>DECIM: 24</br>aqMod: 3</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TOPSPIN		Version 1.3</br>DSPFVS: 12</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.0004889485306396007</br>isComplex: true</br>probeName: 5 mm CPDCH 13C/D-1H Z-GRD Z75003/0003</br>experiment: 1d</br>groupDelay: -1</br>temperature: 298.2</br>spectrumSize: 32768</br>baseFrequency: 500.13</br>fieldStrength: 11.746350827011339</br>numberOfScans: 8</br>pulseSequence: zg30</br>spectralWidth: 16.0213765034678</br>numberOfPoints: 32768</br>relaxationTime: 1</br>acquisitionTime: 2.044660800000006</br>frequencyOffset: 3088.5074780258037</br>originFrequency: 500.133088507478</br>pulseStrength90: 26315.78947368421</br>experimentNumber: 1</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p21.s126.d637" ;
    dct:issued "2024-04-22"^^xsd:date ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:modified "2026-01-03"^^xsd:date ;
    dct:publisher <https://search.nfdi4chem.de/organization/14e443f8-70e7-497d-9785-3727d79901ab> ;
    dct:subject <https://doi.org/10.57992/nmrxiv.p21.s126.d637/sample> ;
    dct:title "TBDPS acid Propyl Amine Amide[1]" ;
    dcat:landingPage <https://nmrxiv.org/D637> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s126.d637/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:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

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

<https://doi.org/10.57992/nmrxiv.p21.s126.d637/analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p21.s126.d637/spectrum> .

<https://doi.org/10.57992/nmrxiv.p21.s126.d637/measurement> a chmo:0000593,
        prov:Activity .

<https://doi.org/10.57992/nmrxiv.p21.s126.d637/sample> a prov:Entity ;
    dct:relation [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "IBTJSLBNOQOQOE-UHFFFAOYSA-N" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "IBTJSLBNOQOQOE-UHFFFAOYSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C49H52BrNO5Si/c1-5-30-53-45-31-37(26-27-44(45)54-35-38-18-10-6-11-19-38)28-29-51-48(52)33-40-32-47(46(34-43(40)50)55-36-39-20-12-7-13-21-39)56-57(49(2,3)4,41-22-14-8-15-23-41)42-24-16-9-17-25-42/h6-27,31-32,34H,5,28-30,33,35-36H2,1-4H3,(H,51,52)" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CCCOC1=C(OCC2=CC=CC=C2)C=CC(CCNC(=O)CC2=C(Br)C=C(OCC3=CC=CC=C3)C(O[Si](C3=CC=CC=C3)(C3=CC=CC=C3)C(C)(C)C)=C2)=C1" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "not available" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C49H52BrNO5Si/c1-5-30-53-45-31-37(26-27-44(45)54-35-38-18-10-6-11-19-38)28-29-51-48(52)33-40-32-47(46(34-43(40)50)55-36-39-20-12-7-13-21-39)56-57(49(2,3)4,41-22-14-8-15-23-41)42-24-16-9-17-25-42/h6-27,31-32,34H,5,28-30,33,35-36H2,1-4H3,(H,51,52)" ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CCCOC1=C(OCC2=CC=CC=C2)C=CC(CCNC(=O)CC2=C(Br)C=C(OCC3=CC=CC=C3)C(O[Si](C3=CC=CC=C3)(C3=CC=CC=C3)C(C)(C)C)=C2)=C1" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "not available" ] .

<https://doi.org/10.57992/nmrxiv.p21.s126.d637/spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s126.d637/measurement> .

<https://nmrxiv.org/D637> 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" .

