Dataset

Classics_Estragole[6]

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.d3135
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D3135
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 heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    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 : hmbcetgpl2nd

    Spectral Width : [8.98092415503016, 180.120918220313]

    number of data points : 3 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    VUXJOO CCDC
    DTXSID0020575 EPA CompTox Dashboard
    HY-N5060 MedChemExpress
    4867 ChEBI
    ZINC000000967635 ZINC
    J5.794K Nikkaji
    8815 PubChem
    CHEMBL470671 ChEMBL
    C10452 KEGG Ligand
    PD000619 ProbesDrugs
    9NIW07V3ET FDA SRS
    50770-19-9 ACToR
    15146818 PubChem: Thomson Pharma
    SCHEMBL57204 SureChEMBL
    140-67-0 ACToR
    476230 eMolecules
    MTBLC4867 Metabolights
    CB8429687 ChemicalBook
    77010 Brenda
    32431 Brenda
    HMDB0034121 Human Metabolome Database
    10008909 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.