Dataset

3-1A_Figure_1C_red_cabbage_crude_CDCl3_05302024[1]

This dataset contains NMR spectra obtained for the sample -3-1A_Figure_1C_red_cabbage_crude_CDCl3_05302024 date: 2024-05-30T14:55:19.000Z isFt: true name: 3-1A_Figure_1C_red_cabbage_crude_CDCl3_05302024/1 phc0: -14.1272 phc1: 17.4248 type: NMR Spectrum DECIM: 2000 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 3.3324463140875165 isComplex: true probeName: Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z) experiment: 1d groupDelay: 67.9862518310547 temperature: 298.1497 spectrumSize: 65536 baseFrequency: 500.13 fieldStrength: 11.746350827011339 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 19.9946778845251 numberOfPoints: 7 relaxationTime: 1 acquisitionTime: 0.00030000000000026284 frequencyOffset: 3088.3019999805583 originFrequency: 500.133088302 pulseStrength90: 19607.843137254902 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C2H6/c1-2/h1-2H3
SMILES CC
InChI Key OTMSDBZUPAUEDD-UHFFFAOYSA-N
Molecular Formula C2H6
Exact Mass 30.070 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s674.d3382
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3382
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • ethane
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z125869_0046 (CPP BBO 500S1 BB-H&F-D-05 Z)

    Temperature : 298.1497 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 19.9946778845251

    number of data points : 7 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    J1.938K Nikkaji
    ETHANE clinicaltrials
    DTXSID6026377 EPA CompTox Dashboard
    J928.742F Nikkaji
    96257 Brenda
    HMDB0038209 Human Metabolome Database
    ETHANE CCDC
    J2.822.978J Nikkaji
    CB4223139 ChemicalBook
    CHEMBL135626 ChEMBL
    MTBLC42266 Metabolights
    5966 Brenda
    SCHEMBL45 SureChEMBL
    20028913 NMRShiftDB
    42266 ChEBI
    MCULE-8677953674 Mcule
    6324 PubChem
    PD099442 ProbesDrugs
    L99N5N533T FDA SRS
    15170300 PubChem: Thomson Pharma
    68606-25-7 ACToR
    74-84-0 ACToR
    68475-57-0 ACToR
    474442 eMolecules
    The data in this table is sourced from UniChem at EBI.