BMRB

Biological Magnetic Resonance Data Bank


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

Atropine

Graphical representations:

atropine image

Molecular Formula: C17 H23 N O3

Natural Isotopic Abundance Mass: 289.36942

Mono-Isotopic Molecular Masses:

  • C12N14: 289.1677936098
  • C13N14: 306.2248258524
  • C12N15: 290.164828503
  • C13N15: 307.2218607456

InCHi String:

canonical SMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

isomeric SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3

PUBCHEM iupac NAME
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate

PUBCHEM iupac TRADITIONAL NAME
3-hydroxy-2-phenyl-propionic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate

PUBCHEM iupac CAS NAME
3-hydroxy-2-phenylpropanoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

PubChem Substance (SID):   111677788   56313665   46476231
PubChem Compound (CID):   174174
KEGG: Compound ID   D00113
CAS Registry IDs:   51-55-8
PDB Chemical Component   OIN
Miscellaneous Databases and IDs:   Sigma-Aldrich A0132_SIGMA   ChEBI CHEBI:16684   EPA DSSTox 48639   ChemSpider 19951946   MMCD cq_00971   MDL MFCD00022622

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.