Dataset

wil-190812-082837_oa[2]

This dataset contains NMR spectra obtained for the sample -wil-190812-082837_oa date: 2019-08-12T06:45:22.000Z isFt: false name: wil-190812-082837_oa/1 phc0: 45.50776 phc1: -17.02992 type: NMR FID DECIM: 3224 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 0.00008060000000006427 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: 1d groupDelay: 67.9872741699219 temperature: 297.9994 spectrumSize: 32768 baseFrequency: 300.26 digitalFilter: 67.9872741699219 fieldStrength: 7.052085056522153 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.6602132997994 numberOfPoints: 16 relaxationTime: 1 acquisitionTime: 0.001209000000000964 frequencyOffset: 1853.8049999961004 originFrequency: 300.261853805 pulseStrength90: 20833.333333333332 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-08-12T06:45:22.000Z isFt: true name: wil-190812-082837_oa/1 phc0: 45.50776 phc1: -17.02992 type: NMR Spectrum DECIM: 3224 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 1H reverse: false solvent: CDCl3 dimension: 1 increment: 1.37734755331996 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: 1d groupDelay: 67.9872741699219 temperature: 297.9994 spectrumSize: 32768 baseFrequency: 300.26 fieldStrength: 7.052085056522153 numberOfScans: 24 pulseSequence: zg30 spectralWidth: 20.6602132997994 numberOfPoints: 16 relaxationTime: 1 acquisitionTime: 0.001209000000000964 frequencyOffset: 1853.8049999961004 originFrequency: 300.261853805 pulseStrength90: 20833.333333333332 experimentNumber: 1 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-08-12T07:10:17.000Z isFt: false name: wil-190812-082837_oa/2 phc0: 171.3728 phc1: -60.08363 type: NMR FID DECIM: 1013.33333333333 aqMod: 3 isFid: true tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 0.00002533333333316895 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: 1d groupDelay: 67.9891052246094 temperature: 297.999 spectrumSize: 65536 baseFrequency: 75.500438 digitalFilter: 67.9891052246094 fieldStrength: 7.050582923182542 numberOfScans: 304 pulseSequence: zgpg30 spectralWidth: 261.384601836714 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.00027866666666485847 frequencyOffset: 8379.148000003057 originFrequency: 75.508817148 pulseStrength90: 26315.78947368421 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2019-08-12T07:10:17.000Z isFt: true name: wil-190812-082837_oa/2 phc0: 171.3728 phc1: -60.08363 type: NMR Spectrum DECIM: 1013.33333333333 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 3.6.1 DSPFVS: 20 nucleus: 13C reverse: false solvent: CDCl3 dimension: 1 increment: 23.762236530610366 isComplex: true probeName: Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z) experiment: 1d groupDelay: 67.9891052246094 temperature: 297.999 spectrumSize: 65536 baseFrequency: 75.500438 fieldStrength: 7.050582923182542 numberOfScans: 304 pulseSequence: zgpg30 spectralWidth: 261.384601836714 numberOfPoints: 12 relaxationTime: 2 acquisitionTime: 0.00027866666666485847 frequencyOffset: 8379.148000003057 originFrequency: 75.508817148 pulseStrength90: 26315.78947368421 experimentNumber: 2 acquisitionScheme: undefined linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C9H9NO3S/c1-7(11)14-6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3
SMILES CC(=O)SCC1=CC=C([N+](=O)[O-])C=C1
InChI Key HFWGVLOQUXAWPJ-UHFFFAOYSA-N
Exact Mass 211.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p60.s399.d2053
License URL https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
Source https://nmrxiv.org/D2053
Version
Author
Maintainer
Language english
MetadataPublished 2024-02-18T19:41:59.000000Z
Related Molecule
  • S-[(4-nitrophenyl)methyl] ethanethioate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : Z104275_0359 (PA BBO 300S1 BBF-H-D-05 Z)

    Temperature : 297.999 K

    magnetic field strength : 7.050582923182542 Tesla

    number of scans : 304 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 261.384601836714

    number of data points : 12 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DTXSID60441415 EPA CompTox Dashboard
    15562765 PubChem: Thomson Pharma
    20949008 eMolecules
    ZINC000038997207 ZINC
    SCHEMBL8601258 SureChEMBL
    10536467 PubChem
    The data in this table is sourced from UniChem at EBI.