Dataset

PS 3-4230 Da.

This dataset contains NMR spectra obtained for the sample -PS 3-4230 Da date: 2022-06-11T11:56:49.000Z isFt: true name: PS 3-4230 Da/1 phc0: 242.78 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: 1.3479913777767445 isComplex: true probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: noesy groupDelay: 76 temperature: 298.0023 spectrumSize: 16384 baseFrequency: 400.13 fieldStrength: 9.397691313082694 numberOfScans: 128 pulseSequence: noesygppr1d spectralWidth: 12.1319223999907 numberOfPoints: 10 relaxationTime: 2 acquisitionTime: 0.0009269999999999965 frequencyOffset: 1881.1635799806936 originFrequency: 400.13188116358 pulseStrength90: 20833.333333333332 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1 date: 2022-06-11T20:49:03.000Z isFt: true name: PS 3-4230 Da/2 phc0: 50.4,0 phc1: 20,0 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: 1.2131922406675302 isComplex: false probeName: Z167430_0008 (CPP1.1 BBO 400S1 BB-H&F-D-05 Z XT) experiment: null groupDelay: 9 temperature: 298.0003 spectrumSize: 32768,1024 baseFrequency: 400.13,400.13 fieldStrength: 9.397691313082694 numberOfScans: 256 pulseSequence: stebpgp1s19 spectralWidth: 12.1319224066753,9.91736514196476 numberOfPoints: 11 relaxationTime: 2 acquisitionTime: 0.001030000000000002 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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p65.s460.d2383
License URL https://creativecommons.org/licenses/by-nc/4.0/legalcode
Source https://nmrxiv.org/D2383
Version
Author Granzow B N, Repeta D J
Maintainer
Language english
MetadataPublished 2024-08-02 12:08:00
Related Molecule
  • 4-ethenylbenzenesulfonic acid
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.0003 K

    irradiation frequency : 400.13 MHz , 400.13 MHz

    magnetic field strength : 9.397691313082694 Tesla

    number of scans : 256 scans

    nuclear magnetic resonance pulse sequence : stebpgp1s19

    Spectral Width : 12.1319224066753 , 9.91736514196476

    number of data points : 11 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL1490300 ChEMBL
    J652.823F Nikkaji
    ZINC000001841096 ZINC
    DTXSID5045045 EPA CompTox Dashboard
    MCULE-9037247983 Mcule
    HMDB0015435 Human Metabolome Database
    883736 eMolecules
    CB2307202 ChemicalBook
    1D1822L42I FDA SRS
    98-70-4 ACToR
    75905 PubChem
    28210-41-5 ACToR
    SCHEMBL25711 SureChEMBL
    15322142 PubChem: Thomson Pharma
    39317-50-5 ACToR
    The data in this table is sourced from UniChem at EBI.