Dataset

Eucalyptol.noesy

Chemical Info

molecular Image
InChI InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
SMILES CC12CCC(CC1)C(C)(C)O2
InChI Key WEEGYLXZBRQIMU-UHFFFAOYSA-N
Molecular Formula C10H18O
Exact Mass 154.250 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p39.s231.d1334
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1334
Version
Author Wilma Neumann, Hans‐Ullrich Siehl, Klaus‐Peter Zeller, Stefan Berger, Dieter Sicker
Maintainer
Language english
MetadataCreated 2024-04-22T15:46:35.795223
MetadataModified 2024-09-23T09:29:23.446100
MetadataPublished 2023-12-21 16:11:36
Related Molecule
  • 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
    • Field Value
    Measurement Technique n
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 298 K

    magnetic field strength : 16.444844184625595 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [2.50035470071103, 2.5]

    number of data points : 4 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL485259 ChEMBL
    C09844 KEGG Ligand
    2464 Guide to Pharmacology
    53430 BindingDB
    ZINC000000967566 ZINC
    4259 DrugCentral
    60001993 NMRShiftDB
    LMPR0102090019 LipidMaps
    DTXSID4020616 EPA CompTox Dashboard
    239929 Brenda
    CINEOLE clinicaltrials
    EUCALYPTOL clinicaltrials
    EUCALYPTOL rxnorm
    50459887 BindingDB
    EUCALYPTOL DailyMed
    J3.281F Nikkaji
    58275 BindingDB
    eucalyptol DailyMed
    CB9727874 ChemicalBook
    2758 PubChem
    PD002333 ProbesDrugs
    15120221 PubChem: Thomson Pharma
    10458-11-4 ACToR
    SCHEMBL19622 SureChEMBL
    470-82-6 ACToR
    The data in this table is sourced from UniChem at EBI.