Dataset

SI_Outreach_2_3_glucose_standard_D2O_05312024.1d

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 2024-08-02 19:43:39
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
    PD055411 ProbesDrugs
    80004717 NMRShiftDB
    SCHEMBL34307 SureChEMBL
    492-61-5 ACToR
    579-36-2 ACToR
    59-23-4 ACToR
    26566-61-0 ACToR
    39392-62-6 ACToR
    2280-44-6 ACToR
    50-99-7 ACToR
    26655-34-5 ACToR
    3458-28-4 ACToR
    10030-80-5 ACToR
    39392-65-9 ACToR
    10257-28-0 ACToR
    14772730 PubChem: Thomson Pharma
    206 PubChem
    901748 eMolecules
    MCULE-3577973754 Mcule
    44225 Brenda
    169985 Brenda
    17663 Brenda
    20942 Brenda
    SCHEMBL20094856 SureChEMBL
    16531 Brenda
    167473 ChEBI
    ADGALA CCDC
    HMDB0250761 Human Metabolome Database
    J1.257.525D Nikkaji
    172499 Brenda
    C00738 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.