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  • Title: Theoretical and experimental NMR study of protopine hydrochloride isomers.
    Author: Tousek J, Malináková K, Dostál J, Marek R.
    Journal: Magn Reson Chem; 2005 Jul; 43(7):578-81. PubMed ID: 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%.
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