Quantum Chemistry Calculation on Demethylated Metabolites of Aconitine
乌头碱去甲基代谢产物的量子化学计算

The study is aimed to identify metabolites of aconitine by quantum chemistry calculation.Geometries of possible metabolites were optimized by using density functional theory(DFT) at B3LYP/6-31G(d) level.Energy of possible metabolites and hydrolysis reactions were obtained.Solvation effects were calculated by using IEFPCM.Comparison among four possible reaction energies showed that metabolites of aconitine were identified as 16-O-demethylaconitine and 16-O-demethylbenzoylaconine.Energy difference of possible metabolites was increased in aqueous solution.It is concluded that metabolites identified by quantum chemistry calculation is the same as results deduced by fragmentation regularity of mass spectrometry.Metabolites of aconitine can be studied by a combination of HPLC-MSn and quantum chemistry calculation.