Dataset

Eugenol 400 MHz CDCl3 NMR data.2d

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.d1211
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1211
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 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

    NMR probe : 3448

    Temperature : 298.15 K

    irradiation frequency : 399.79256015247455 MHz , 100.54933803934405 MHz

    magnetic field strength : 9.389766 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : ghmbcad_auto.jxp

    Spectral Width : 18.74521883806515 , 250.19477286470737

    number of data points : 2048 points

    relaxation time measurement : 1.5 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
    408513 bindingdb
    433145 bindingdb
    50219686 bindingdb
    50569330 bindingdb
    50870576 bindingdb
    50870577 bindingdb
    51252337 bindingdb
    51252345 bindingdb
    51252372 bindingdb
    51292018 bindingdb
    51336647 bindingdb
    51356988 bindingdb
    51410596 bindingdb
    51525197 bindingdb
    Molport-001-783-095 molport
    4648 drugcentral
    The data in this table is sourced from UniChem at EBI.