@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.s163.d710> 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 "Namballa HK, Dorogan M, Gudipally AR, Okafor S, Gadhiya S, Harding WW." ] ;
    dct:description "This dataset contains NMR spectra obtained for the sample -Propyl amine TBS acid Amide data.topspin</br>date: 2020-09-23T18:17:54.000Z</br>isFt: false</br>name: Propyl amine TBS acid Amide data.topspin/1</br>phc0: 237.4056</br>phc1: -2.035652</br>type: NMR FID</br>DECIM: 24</br>aqMod: 3</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</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: 25</br>relaxationTime: 1</br>acquisitionTime: 0.0014976000000000045</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: 2020-09-23T18:17:54.000Z</br>isFt: true</br>name: Propyl amine TBS acid Amide data.topspin/1</br>phc0: 237.4056</br>phc1: -2.035652</br>type: NMR Spectrum</br>DECIM: 24</br>aqMod: 3</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 12</br>nucleus: 1H</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: 0.6675573543111583</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: 25</br>relaxationTime: 1</br>acquisitionTime: 0.0014976000000000045</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: 2020-09-23T18:54:13.000Z</br>isFt: false</br>name: Propyl amine TBS acid Amide data.topspin/2</br>phc0: 156.4058</br>phc1: -386.2379</br>type: NMR FID</br>DECIM: 6</br>aqMod: 1</br>isFid: true</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 10</br>nucleus: 13C</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: null</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: 125.757789</br>digitalFilter: 59.08333333333333</br>fieldStrength: 11.743848685759856</br>numberOfScans: 512</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 1</br>relaxationTime: 2</br>acquisitionTime: 0</br>frequencyOffset: 12575.304853001511</br>originFrequency: 125.770364304853</br>pulseStrength90: 16666.666666666668</br>experimentNumber: 2</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>date: 2020-09-23T18:54:13.000Z</br>isFt: true</br>name: Propyl amine TBS acid Amide data.topspin/2</br>phc0: 156.4058</br>phc1: -386.2379</br>type: NMR Spectrum</br>DECIM: 6</br>aqMod: 1</br>isFid: false</br>tdOff: 0</br>title: Parameter file, TopSpin 3.6.1</br>DSPFVS: 10</br>nucleus: 13C</br>reverse: false</br>solvent: CDCl3</br>dimension: 1</br>increment: null</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: 125.757789</br>fieldStrength: 11.743848685759856</br>numberOfScans: 512</br>pulseSequence: zgpg</br>spectralWidth: 238.768728992791</br>numberOfPoints: 1</br>relaxationTime: 2</br>acquisitionTime: 0</br>frequencyOffset: 12575.304853001511</br>originFrequency: 125.770364304853</br>pulseStrength90: 16666.666666666668</br>experimentNumber: 2</br>acquisitionScheme: 0</br>linearPredictionBin: 0</br>lpNumberOfCoefficients: 0</br>windowMultiplicationMode: 1</br>" ;
    dct:identifier "https://doi.org/10.57992/nmrxiv.p21.s163.d710" ;
    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.s163.d710/sample> ;
    dct:title "Propyl amine TBS acid Amide data.topspin[2]" ;
    dcat:landingPage <https://nmrxiv.org/D710> ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s163.d710/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:0000595 a schema1:DefinedTerm ;
    schema1:name "13C nuclear magnetic resonance spectroscopy" .

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

<https://doi.org/10.57992/nmrxiv.p21.s163.d710/analysis> a <http://purl.allotrope.org/ontologies/process#AFP_0003618>,
        prov:Activity ;
    prov:used <https://doi.org/10.57992/nmrxiv.p21.s163.d710/spectrum> .

<https://doi.org/10.57992/nmrxiv.p21.s163.d710/measurement> a chmo:0000595,
        prov:Activity .

<https://doi.org/10.57992/nmrxiv.p21.s163.d710/sample> a prov:Entity ;
    dct:relation [ 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](C)(C)C(C)(C)C)=C2)=C1" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C39H48BrNO5Si/c1-7-22-43-35-23-29(18-19-34(35)44-27-30-14-10-8-11-15-30)20-21-41-38(42)25-32-24-37(46-47(5,6)39(2,3)4)36(26-33(32)40)45-28-31-16-12-9-13-17-31/h8-19,23-24,26H,7,20-22,25,27-28H2,1-6H3,(H,41,42)" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "CTTMEBHCEPDHGE-UHFFFAOYSA-N" ],
        [ 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](C)(C)C(C)(C)C)=C2)=C1" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChiKey" ;
            prov:value "CTTMEBHCEPDHGE-UHFFFAOYSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChi" ;
            prov:value "InChI=1S/C39H48BrNO5Si/c1-7-22-43-35-23-29(18-19-34(35)44-27-30-14-10-8-11-15-30)20-21-41-38(42)25-32-24-37(46-47(5,6)39(2,3)4)36(26-33(32)40)45-28-31-16-12-9-13-17-31/h8-19,23-24,26H,7,20-22,25,27-28H2,1-6H3,(H,41,42)" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "not available" ],
        [ a cheminf:000037,
                prov:Entity ;
            dct:title "assigned IUPACChemicalFormula" ;
            prov:value "not available" ] .

<https://doi.org/10.57992/nmrxiv.p21.s163.d710/spectrum> a chmo:0000800,
        prov:Entity ;
    prov:wasGeneratedBy <https://doi.org/10.57992/nmrxiv.p21.s163.d710/measurement> .

<https://nmrxiv.org/D710> 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" .