Dataset

Parasorbic acid.noesy

Chemical Information

molecular Image
InChI InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3
SMILES CC1CC=CC(=O)O1
InChI Key DYNKRGCMLGUEMN-UHFFFAOYSA-N
Molecular Formula C6H8O2
Exact Mass 112.130 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p43.s262.d1522
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1522
Version
Author Christoph Selg, David Geißler, Prof. Dr. Dieter Sicker, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataPublished 2023-12-24 22:12:17
Related Molecule
  • 2-methyl-2,3-dihydropyran-6-one
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 298 K

    magnetic field strength : 16.444844184625595 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [7.96985908992056, 8]

    number of data points : 4 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    15910294 PubChem: Thomson Pharma
    PD085641 ProbesDrugs
    SCHEMBL979332 SureChEMBL
    60002034 NMRShiftDB
    J79.447C Nikkaji
    HMDB0301801 Human Metabolome Database
    24869 PubChem
    The data in this table is sourced from UniChem at EBI.