Dataset

1,2-Ethanediol[1]

This dataset contains NMR spectra obtained for the sample -1,2-Ethanediol date: 2017-04-13T07:29:33.000Z isFt: true name: 1,2-Ethanediol/1 phc0: 31.18107 phc1: 45.74246 type: NMR Spectrum DECIM: 6 aqMod: 1 isFid: false tdOff: 0 title: Parameter file, TOPSPIN Version 3.2 DSPFVS: 10 nucleus: 13C reverse: false solvent: D2O dimension: 1 increment: 35.64497179426471 isComplex: true probeName: 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001 experiment: 1d groupDelay: -1 temperature: 298.16 spectrumSize: 65536 baseFrequency: 75.467749 fieldStrength: 7.047530271949235 numberOfScans: 1024 pulseSequence: zgpg30 spectralWidth: 249.514802559853 numberOfPoints: 8 relaxationTime: 1 acquisitionTime: 0.0001858500000000005 frequencyOffset: 8301.000000003001 originFrequency: 75.47605 pulseStrength90: 25000 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES OCCO
InChI Key LYCAIKOWRPUZTN-UHFFFAOYSA-N
Molecular Formula C2H6O2
Exact Mass 62.070 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p72.s596.d3191
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3191
Version
Author
Maintainer
Language english
MetadataPublished 2024-06-24T10:59:48.000000Z
Related Molecule
  • ethane-1,2-diol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm PATXO 31P/13C/19F-1H/D Z-GRD Z132535/0001

    Temperature : 298.16 K

    magnetic field strength : 7.047530271949235 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 249.514802559853

    number of data points : 8 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:30742 chebi
    CHEBI:46793 chebi
    EDO rcsb_pdb
    EGL rcsb_pdb
    CHEMBL457299 chembl
    3 surechembl
    174 pubchem
    FC72KVT52F fdasrs
    PD070560 probes_and_drugs
    121788 brenda
    123754 brenda
    1410 brenda
    148010 brenda
    164335 brenda
    174847 brenda
    21240 brenda
    29991 brenda
    3957 brenda
    44184 brenda
    9160 brenda
    93653 brenda
    EDO - Ideal conformer pdbe
    HMDB0037790 hmdb
    Molport-000-872-014 molport
    The data in this table is sourced from UniChem at EBI.