Dataset

Thymoquinone.aptjmod

Chemical Information

molecular Image
InChI InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3
SMILES CC1=CC(=O)C(C(C)C)=CC1=O
InChI Key KEQHJBNSCLWCAE-UHFFFAOYSA-N
Molecular Formula C10H12O2
Exact Mass 164.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p36.s228.d1315
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1315
Version
Author Sandro Spiller, Peter Mettke, Hans-Ullrich Siehl, Klaus-Peter Zeller, Dieter Sicker, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataPublished 2023-12-21 15:48:20
Related Molecule
  • 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
    • Field Value
    Measurement Technique a
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

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

    Temperature : 298 K

    magnetic field strength : 9.391509674744551 Tesla

    number of scans : 4096 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 249.807204369384

    number of data points : 2 points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CB1483664 ChemicalBook
    CHEMBL1672002 ChEMBL
    166686 BindingDB
    NIDKER CCDC
    J6.047J Nikkaji
    DTXSID9060079 EPA CompTox Dashboard
    MTBLC113532 Metabolights
    THYMOQUINONE clinicaltrials
    113532 ChEBI
    HY-D0803 MedChemExpress
    ZINC000000164367 ZINC
    IMW PDBe
    MCULE-9899033250 Mcule
    SCHEMBL542535 SureChEMBL
    20026769 NMRShiftDB
    216281 Brenda
    O60IE26NUF FDA SRS
    HMDB0034732 Human Metabolome Database
    155125 Brenda
    18394 Brenda
    59190 Brenda
    493786 eMolecules
    10281 PubChem
    DB16447 DrugBank
    PD001949 ProbesDrugs
    LSM-24947 LINCS
    490-91-5 ACToR
    73940-92-8 ACToR
    15120350 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.