Dataset

Eugenol 400 MHz CDCl3 NMR data.

NMR data of eugenol in CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-06)

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.p33.s219.d1208
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1208
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 2-methoxy-4-prop-2-enylphenol
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence : carbon.jxp

    Spectral Width :

    number of data points : 104858 points

    relaxation time measurement : 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.