Theoretical and experimental NMR study of protopine hydrochloride isomers

被引：15

作者：

Tousek, J

Malináková, K

Dostál, J

Marek, R

机构：

[1] Masaryk Univ, Fac Sci, Dept Theoret & Phys Chem, CZ-61137 Brno, Czech Republic

[2] Masaryk Univ, Fac Sci, Natl Ctr Biomol Res, CZ-61137 Brno, Czech Republic

[3] Masaryk Univ, Fac Med, Dept Biochem, CZ-62243 Brno, Czech Republic

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2005年 / 43卷 / 07期

关键词：

NMR; H-1; C-13; chemical shifts; quantum chemical calculations; protopinium isomers; isoquinoline alkaloids;

D O I：

10.1002/mrc.1596

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The H-1 and C-13 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 similar to 68%. Copyright (c) 2005 John Wiley & Sons, Ltd.

引用

页码：578 / 581

页数：4

共 31 条

[21] Berberine formate-succinic acid (1/1) [J].