BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Quinidine

Graphical representations:

quinidine image

Molecular Formula: C20 H24 N2 O2

Natural Isotopic Abundance Mass: 324.41676

Mono-Isotopic Molecular Masses:

  • C12N14: 324.183778025
  • C13N14: 344.250874781
  • C12N15: 326.1778478114
  • C13N15: 346.2449445674

InCHi String: 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

canonical SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

isomeric SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol

PUBCHEM iupac CAS NAME
(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinyl-2-quinuclidinyl]methanol

PubChem Substance (SID):   85165292   48425589   36884991
PubChem Compound (CID):   441074
KEGG: Compound ID   C06527
CAS Registry IDs:   56-54-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich Q3625_SIGMA   ChEBI CHEBI:28593   ChemSpider 389880   NIAID 012009   EPA DSSTox 33952   DrugBank DB00908   NCGC NCGC00091231-01   MMCD cq_03709   MDL MFCD00135581

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.