Dataset

Classics_Eugenol[4]

Chemical Information

molecular Image
InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
SMILES C=CCC1=CC(OC)=C(O)C=C1
InChI Key RRAFCDWBNXTKKO-UHFFFAOYSA-N
Molecular Formula C10H12O2
Exact Mass 164.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s574.d3069
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3069
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17T10:08:04.000000Z
Related Molecule
  • 2-methoxy-4-prop-2-enylphenol
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : D2O

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080

    Temperature : 292.4 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [10.0171826310288, 10.0161743998664]

    number of data points : 9 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB09086 drugbank
    CHEBI:4917 chebi
    EOL rcsb_pdb
    CHEMBL42710 chembl
    20361 surechembl
    29364978 surechembl
    3314 pubchem
    3T8H1794QW fdasrs
    2425 gtopdb
    PD002332 probes_and_drugs
    WUTFEZ CCDC
    909 brenda
    91093 brenda
    HMDB0005809 hmdb
    Molport-001-783-095 molport
    4648 drugcentral
    50164168 bindingdb
    The data in this table is sourced from UniChem at EBI.