Dataset

Thymoquinone.noesy

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.d1318
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1318
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 n
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

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

    Temperature : 298 K

    magnetic field strength : 9.3935106991479 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [8.013751714424, 7.99964976771809]

    number of data points : 13 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB16447 drugbank
    CHEBI:113532 chebi
    IMW rcsb_pdb
    CHEMBL1672002 chembl
    542535 surechembl
    10281 pubchem
    O60IE26NUF fdasrs
    PD001949 probes_and_drugs
    NIDKER CCDC
    155125 brenda
    18394 brenda
    216281 brenda
    59190 brenda
    HMDB0034732 hmdb
    310329 bindingdb
    50293612 bindingdb
    50293614 bindingdb
    50293616 bindingdb
    51002037 bindingdb
    Molport-001-779-768 molport
    The data in this table is sourced from UniChem at EBI.