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
    174 PubChem
    PD070560 ProbesDrugs
    POLYETHYLENE OXIDE clinicaltrials
    15119591 PubChem: Thomson Pharma
    107-21-1 ACToR
    25322-68-3 ACToR
    37225-26-6 ACToR
    FC72KVT52F FDA SRS
    475071 eMolecules
    174847 Brenda
    9160 Brenda
    164335 Brenda
    21240 Brenda
    29991 Brenda
    44184 Brenda
    30742 Rhea
    HMDB0037790 Human Metabolome Database
    CB7852707 ChemicalBook
    ethylene glycol DailyMed
    ZINC000005224354 ZINC
    MTBLC30742 Metabolights
    123754 Brenda
    93653 Brenda
    3957 Brenda
    121788 Brenda
    1410 Brenda
    10005600 NMRShiftDB
    MCULE-6366313128 Mcule
    SCHEMBL3 SureChEMBL
    ETHYLENE GLYCOL rxnorm
    J4.061D Nikkaji
    DTXSID8020597 EPA CompTox Dashboard
    MACROGOL clinicaltrials
    C15588 KEGG Ligand
    EDO PDBe
    CHEMBL457299 ChEMBL
    30742 ChEBI
    C01380 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.