Dataset

Quinine[5]

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.d5555
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D5555
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
    QI9 pdbe
    PD010011 probes_and_drugs
    BOMDUC CCDC
    2219 brenda
    229837 brenda
    229838 brenda
    HMDB0014611 hmdb
    DTXSID0044280 comptox
    NCT00124267 clinicaltrials
    NCT00167739 clinicaltrials
    NCT00299208 clinicaltrials
    NCT00322907 clinicaltrials
    NCT00329134 clinicaltrials
    NCT00451139 clinicaltrials
    NCT00495508 clinicaltrials
    NCT00540202 clinicaltrials
    NCT00726414 clinicaltrials
    NCT00726895 clinicaltrials
    NCT00727272 clinicaltrials
    NCT00779259 clinicaltrials
    NCT00785213 clinicaltrials
    NCT00785980 clinicaltrials
    NCT01047436 clinicaltrials
    NCT01258049 clinicaltrials
    NCT01374581 clinicaltrials
    NCT01805232 clinicaltrials
    NCT01851473 clinicaltrials
    NCT02092766 clinicaltrials
    NCT02276989 clinicaltrials
    NCT02492178 clinicaltrials
    NCT02563704 clinicaltrials
    NCT02974348 clinicaltrials
    NCT04553705 clinicaltrials
    Molport-000-146-082 molport
    4523 drugcentral
    50367247 bindingdb
    The data in this table is sourced from UniChem at EBI.