Dataset

PS 1-1100 Da[1]

This dataset contains NMR spectra obtained for the sample -PS 1-1100 Da date: 2022-06-10T17:49:21.000Z isFt: true name: PS 1-1100 Da/1 phc0: 242.92 phc1: 0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 1.3479913776796888 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 297.999 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.1319223991172 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0009269999999999978 frequencyOffset: 1881.1923890211801 originFrequency: 400.131881192389 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-11T02:41:34.000Z isFt: true name: PS 1-1100 Da/2 phc0: 57.3,0 phc1: 0,0 type: NMR Spectrum DECIM: 4120 aqMod: 3 isFid: false tdOff: 0,0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 21 nucleus: 1H,1H reverse: false,false solvent: D2O dimension: 2 increment: 1.0109935338896083 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 298.0002 spectrumSize: 32768,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 13 relaxationTime: 2 acquisitionTime: 0.0012360000000000023 frequencyOffset: 1880.9431080057948,1880.9431080057948 originFrequency: 400.131880943108,400.131880943108 pulseStrength90: 20833.333333333332 experimentNumber: 2 acquisitionScheme: notPhaseSensitive linearPredictionBin: 0,0 lpNumberOfCoefficients: 0,0 windowMultiplicationMode: 1,0

Chemical Information

molecular Image
InChI InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11)
SMILES C=CC1=CC=C(S(=O)(=O)O)C=C1
InChI Key MAGFQRLKWCCTQJ-UHFFFAOYSA-N
Molecular Formula C8H8O3S
Exact Mass 184.210 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p65.s470.d2402
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D2402
Version
Author Granzow B N, Repeta D J
Maintainer
Language english
MetadataPublished 2024-08-02T12:08:00.000000Z
Related Molecule
  • 4-ethenylbenzenesulfonic acid
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT)

    Temperature : 297.999 K

    magnetic field strength : 9.397691313082694 Tesla

    number of scans : 128 scans

    nuclear magnetic resonance pulse sequence : noesygppr1d

    Spectral Width : 12.1319223991172

    number of data points : 10 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL1490300 chembl
    25711 surechembl
    75905 pubchem
    1D1822L42I fdasrs
    HMDB0015435 hmdb
    The data in this table is sourced from UniChem at EBI.