Dataset

EUGENOL.c13

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.p42.s238.d1371
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1371
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • 2-methoxy-4-prop-2-enylphenol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 292.9 K

    magnetic field strength : 9.391505939358051 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgdc

    Spectral Width : 199.650185201374

    number of data points : 10 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    MTBLC4917 Metabolights
    909 Brenda
    eugenol DailyMed
    CB7208326 ChemicalBook
    91093 Brenda
    HMDB0005809 Human Metabolome Database
    4917 Rhea
    10009242 NMRShiftDB
    3314 PubChem
    PD002332 ProbesDrugs
    EOL PDBe
    3T8H1794QW FDA SRS
    15321782 PubChem: Thomson Pharma
    97-53-0 ACToR
    SCHEMBL20361 SureChEMBL
    LSM-2720 LINCS
    500709 eMolecules
    EUGENOL DailyMed
    EUGENOL rxnorm
    EUGENOL clinicaltrials
    HY-N0337 MedChemExpress
    DB09086 DrugBank
    50164168 BindingDB
    4648 DrugCentral
    ZINC000000001411 ZINC
    J3.977B Nikkaji
    WUTFEZ CCDC
    DTXSID9020617 EPA CompTox Dashboard
    4917 ChEBI
    2425 Guide to Pharmacology
    C10453 KEGG Ligand
    CHEMBL42710 ChEMBL
    The data in this table is sourced from UniChem at EBI.