Dataset

Quinine.aptjmod

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.s184.d792
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D792
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 2023-12-21 14:19:30
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 a
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm TBI 1H/13C-BB-D Z-GRD LTB Z5623/001

    Temperature : 298 K

    magnetic field strength : 14.092002289585412 Tesla

    number of scans : 8192 scans

    nuclear magnetic resonance pulse sequence : aptsp.ber

    Spectral Width : 179.571674292248

    number of data points : 1 points

    relaxation time measurement : 1 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
    356281 bindingdb
    359283 bindingdb
    50035121 bindingdb
    50035151 bindingdb
    50074483 bindingdb
    50074484 bindingdb
    50074487 bindingdb
    50074488 bindingdb
    50607746 bindingdb
    50739358 bindingdb
    50773389 bindingdb
    50773476 bindingdb
    50773764 bindingdb
    50774015 bindingdb
    51026205 bindingdb
    51026212 bindingdb
    51026459 bindingdb
    51026531 bindingdb
    51026538 bindingdb
    51026556 bindingdb
    51026584 bindingdb
    51026590 bindingdb
    51026596 bindingdb
    51026598 bindingdb
    51026669 bindingdb
    51026773 bindingdb
    51026779 bindingdb
    51026915 bindingdb
    51026918 bindingdb
    51031792 bindingdb
    51032992 bindingdb
    51032993 bindingdb
    51033079 bindingdb
    51033080 bindingdb
    51033082 bindingdb
    51033083 bindingdb
    51033087 bindingdb
    51034170 bindingdb
    51036133 bindingdb
    51036193 bindingdb
    51036217 bindingdb
    51180436 bindingdb
    51180745 bindingdb
    51230298 bindingdb
    51255314 bindingdb
    Molport-000-146-082 molport
    4523 drugcentral
    The data in this table is sourced from UniChem at EBI.