Dataset

Quinine[6]

This dataset contains NMR spectra obtained for the sample containing Quinine

Chemical Information

molecular Image
InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
SMILES C=C[C@H]1C[N@]2CC[C@H]1C[C@H]2[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2
InChI Key LOUPRKONTZGTKE-WZBLMQSHSA-N
Molecular Formula C20H24N2O2
Exact Mass 324.400 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p31.s1281.d5556
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D5556
Version
Author Anna Rudo, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Stefan Berger, Prof. Dr. Dieter Sicker
Maintainer
Language english
MetadataPublished 2025-08-27T11:06:13.000000Z
Related Molecule
  • (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent :

    acquisition nucleus :

    NMR spectrum by dimensionality :

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    DB00468 drugbank
    CHEBI:15854 chebi
    QI9 rcsb_pdb
    CHEMBL170 chembl
    27031 surechembl
    27032 surechembl
    3034034 pubchem
    A7V27PHC7A fdasrs
    PD010011 probes_and_drugs
    BOMDUC CCDC
    2219 brenda
    229837 brenda
    229838 brenda
    HMDB0014611 hmdb
    Molport-000-146-082 molport
    4523 drugcentral
    50367247 bindingdb
    The data in this table is sourced from UniChem at EBI.