Dataset

SI_Outreach_2_3_glucose_standard_D2O_05312024[1]

This dataset contains NMR spectra obtained for the sample -SI_Outreach_2_3_glucose_standard_D2O_05312024 date: 2024-05-31T18:12:31.000Z isFt: true name: SI_Outreach_2_3_glucose_standard_D2O_05312024/1 phc0: -164.9535 phc1: -30.61909 type: NMR Spectrum DECIM: 4170.66666666667 aqMod: 3 isFid: false tdOff: 0 title: Parameter file, TopSpin 4.1.4 DSPFVS: 20 nucleus: 1H reverse: false solvent: D2O dimension: 1 increment: 3.996645947846275 isComplex: true probeName: Z826801_0005 (PA SEI 300S1 H-C-D-05 Z) experiment: 1d groupDelay: 67.9881591796875 temperature: 298.1366 spectrumSize: 65536 baseFrequency: 299.962 fieldStrength: 7.045086051170646 numberOfScans: 8 pulseSequence: zg30 spectralWidth: 15.9865837913851 numberOfPoints: 5 relaxationTime: 1 acquisitionTime: 0.0004170666666666666 frequencyOffset: 1799.7720000266781 originFrequency: 299.963799772 pulseStrength90: 31250 experimentNumber: 1 linearPredictionBin: 0 lpNumberOfCoefficients: 0 windowMultiplicationMode: 1

Chemical Information

molecular Image
InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
SMILES OCC1OC(O)C(O)C(O)C1O
InChI Key WQZGKKKJIJFFOK-UHFFFAOYSA-N
Molecular Formula C6H12O6
Exact Mass 180.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p78.s676.d3384
License URL https://creativecommons.org/licenses/by-nc-sa/4.0/legalcode
Source https://nmrxiv.org/D3384
Version
Author
Maintainer
Language english
MetadataPublished 2024-08-02T19:43:39.000000Z
Related Molecule
  • 6-(hydroxymethyl)oxane-2,3,4,5-tetrol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : Z826801_0005 (PA SEI 300S1 H-C-D-05 Z)

    Temperature : 298.1366 K

    magnetic field strength : 7.045086051170646 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : zg30

    Spectral Width : 15.9865837913851

    number of data points : 5 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:167473 chebi
    34307 surechembl
    206 pubchem
    4536 gtopdb
    4646 gtopdb
    4650 gtopdb
    PD055411 probes_and_drugs
    ADGALA CCDC
    16531 brenda
    169985 brenda
    172499 brenda
    17663 brenda
    20942 brenda
    44225 brenda
    HMDB0250761 hmdb
    Molport-001-780-232 molport
    The data in this table is sourced from UniChem at EBI.