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
    3034034 PubChem
    PD010011 ProbesDrugs
    DB00468 DrugBank
    GLS 1200 clinicaltrials
    GLS-1200 clinicaltrials
    14797229 PubChem: Thomson Pharma
    A7V27PHC7A FDA SRS
    1407-83-6 ACToR
    56480783 PubChem: Thomson Pharma
    GLS1200 clinicaltrials
    6843708 eMolecules
    29549573 eMolecules
    30151887 eMolecules
    SCHEMBL27031 SureChEMBL
    2219 Brenda
    quinine DailyMed
    HMDB0014611 Human Metabolome Database
    ZINC000003831404 ZINC
    MTBLC15854 Metabolights
    CHEMBL170 ChEMBL
    15854 ChEBI
    229837 Brenda
    50367247 BindingDB
    QUININE DailyMed
    QUININE BISULFATE rxnorm
    QUININE SALICYLATE rxnorm
    QUININE HYDROCHLORIDE rxnorm
    QUININE ASCORBATE rxnorm
    QUINATE rxnorm
    QUININE rxnorm
    QUININE DIHYDROCHLORIDE rxnorm
    QUININE SULFATE rxnorm
    QUALAQUIN rxnorm
    BIQUINATE clinicaltrials
    QUININE clinicaltrials
    QUININE BISULFATE clinicaltrials
    QUININE DIHYDROCHLORIDE clinicaltrials
    QUININE HYDROCHLORIDE clinicaltrials
    QUININE HYDROCHLORIDE DIHYDRATE clinicaltrials
    QUININE SULFATE clinicaltrials
    QUINAMM clinicaltrials
    QUINATE clinicaltrials
    HY-D0143 MedChemExpress
    2510 Guide to Pharmacology
    DTXSID0044280 EPA CompTox Dashboard
    4523 DrugCentral
    J654.524F Nikkaji
    QI9 PDBe
    BOMDUC CCDC
    229838 Brenda
    60004827 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.