Dataset

Pulegone.hmbc

Chemical Information

molecular Image
InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
SMILES CC(C)=C1CC[C@@H](C)CC1=O
InChI Key NZGWDASTMWDZIW-MRVPVSSYSA-N
Molecular Formula C10H16O
Exact Mass 152.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p32.s185.d794
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D794
Version
Author Agneta Prasse, Viola Munzert, Elena José, Klaus-Peter Zeller, Hans-Ullrich Siehl, Stefan Berger, Prof. Dr. D. Sicker
Maintainer
Language english
MetadataPublished 2023-12-21 14:22:31
Related Molecule
  • (5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H-BB-D Z-GRD Z5627/001

    Temperature : 298 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl2nd

    Spectral Width : [2.99365006655791, 210.200545340104]

    number of data points : 2 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    35596 ChEBI
    C09893 KEGG Ligand
    J3.216F Nikkaji
    HY-N1500 MedChemExpress
    PULEGONE rxnorm
    60000061 NMRShiftDB
    LMPR0102090025 LipidMaps
    DTXSID2025975 EPA CompTox Dashboard
    MCULE-1921650357 Mcule
    CHEMBL2924219 ChEMBL
    MCULE-3385582028 Mcule
    SCHEMBL38305 SureChEMBL
    35596 Rhea
    HMDB0035604 Human Metabolome Database
    CB3448348 ChemicalBook
    8370 Brenda
    144314 Brenda
    8701 Brenda
    ZINC000005735752 ZINC
    MTBLC35596 Metabolights
    502632 eMolecules
    14916152 PubChem: Thomson Pharma
    442495 PubChem
    4LF2673R3G FDA SRS
    PD085564 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.