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Theoretical and Experimental NMR Study of Protopine Hydrochloride Isomers

Jaromír Tousek, Katerina Malináková, Jirí Dostál, Radek Marek

Magn Reson Chem. 2005 Jul;43(7):578-81.

PMID: 15883981

Abstract:

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%.

Chemicals Related in the Paper:

Catalog Number Product Name Structure CAS Number Price
AP6164472 Protopine hydrochloride Protopine hydrochloride 6164-47-2 Price
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