Dataset

-Thujone.cosy

Chemical Information

molecular Image
InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1
SMILES CC(C)[C@]12CC(=O)[C@@H](C)[C@H]1C2
InChI Key USMNOWBWPHYOEA-XKSSXDPKSA-N
Molecular Formula C10H16O
Exact Mass 152.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p42.s258.d1492
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1492
Version
Author Peter Spiteller
Maintainer
Language english
MetadataPublished 2023-12-24 21:57:47
Related Molecule
  • (1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
    • Field Value
    Measurement Technique correlation spectroscopy
    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 : 300 K

    magnetic field strength : 16.44413958677142 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosydfetgp.1

    Spectral Width : [3.43332541379168, 3.43208788210343]

    number of data points : 7 points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    50045 ChEBI
    CHEMBL3277898 ChEMBL
    J22.151A Nikkaji
    ZINC000001081121 ZINC
    LMPR0102120039 LipidMaps
    DTXSID7057575 EPA CompTox Dashboard
    40265323 NMRShiftDB
    HMDB0036113 Human Metabolome Database
    MTBLC50045 Metabolights
    91456 PubChem
    SCHEMBL337540 SureChEMBL
    14772322 PubChem: Thomson Pharma
    16178448 PubChem: Thomson Pharma
    8ZI5R3T54Q FDA SRS
    30079529 eMolecules
    The data in this table is sourced from UniChem at EBI.