Dataset

Classics_Estragole[4]

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
SMILES C=CCC1=CC=C(OC)C=C1
InChI Key ZFMSMUAANRJZFM-UHFFFAOYSA-N
Molecular Formula C10H12O
Exact Mass 148.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p22.s584.d3133
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3133
Version
Author Berger S, Sicker D
Maintainer
Language english
MetadataPublished 2024-06-17T10:08:04.000000Z
Related Molecule
  • 1-methoxy-4-prop-2-enylbenzene
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : D2O

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 298 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [8.98092415503016, 9.00032139942547]

    number of data points : 4 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:4867 chebi
    CHEMBL470671 chembl
    57204 surechembl
    8815 pubchem
    9NIW07V3ET fdasrs
    PD000619 probes_and_drugs
    VUXJOO CCDC
    183533 brenda
    183534 brenda
    192253 brenda
    32431 brenda
    77010 brenda
    HMDB0034121 hmdb
    Molport-000-156-967 molport
    The data in this table is sourced from UniChem at EBI.