Dataset

EUGENOL.noesy

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.d1369
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1369
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 n
    Measurement Variables
    NMR solvent : D2O

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 292.4 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [10.0171826310288, 10.0161743998664]

    number of data points : 6 points

    relaxation time measurement : 2 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.