Theoretical and experimental NMR study of protopine hydrochloride isomers
Language English Country Great Britain, England Media print
Document type Comparative Study, Evaluation Study, Journal Article, Research Support, Non-U.S. Gov't
PubMed
15883981
DOI
10.1002/mrc.1596
Knihovny.cz E-resources
- MeSH
- Benzophenanthridines MeSH
- Berberine Alkaloids analysis chemistry MeSH
- Models, Chemical * MeSH
- Isomerism MeSH
- Carbon Isotopes MeSH
- Magnetic Resonance Spectroscopy methods MeSH
- Molecular Conformation MeSH
- Models, Molecular * MeSH
- Computer Simulation MeSH
- Protons MeSH
- Publication type
- Journal Article MeSH
- Evaluation Study MeSH
- Research Support, Non-U.S. Gov't MeSH
- Comparative Study MeSH
- Names of Substances
- Benzophenanthridines MeSH
- Berberine Alkaloids MeSH
- Carbon Isotopes MeSH
- Protons MeSH
- protopine MeSH Browser
The 1H and 13C NMR chemical shifts of cis- and trans-protopinium salts were measured and calculated. The calculations of the chemical shifts consisted of conformational analysis, geometry optimization (RHF/6-31G** method) and shielding constants calculations (B3LYP/6-31G** method). Based on the results of the quantum chemical calculations, two sets of experimental chemical shifts were assigned to the particular isomers. According to the experimental results, the trans-isomer is more stable and its population is approximately 68%.
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