糖苷键水解过渡态类似物-2-(对甲氧苯基)-亚氨基哌啶的电子结构

Studies on elecrtonic structures of 2-(P-Methoxyphenyl)-Imino-Piperidine-A transition state analogue in hydrolysis of glycoside bond

以糖苷键水解过渡态类似物为半抗原诱发的单克隆抗体,具有像酶那样催化适当底物的作用。本文用Ami法计算研究了2-(对甲氧苯基)-亚氨基哌啶-糖苷键水解过渡类似物电子结构。根据前线轨道特征和电荷分布讨论了此化合物的电子结构,发现其分子活性中心位于C_6和C_9。

The analogues of the transition state for hydrolysis of glycoside bond are monoclonal anti- bodies elicted to hapatens. The analogues behave as emzymic catalysts with the appropriate sub- strates. The systematical calculation studies on the electronic structures of 2- (P- Methoxyphenyls)-Imino-piperidine-a transition state analogue in hydrolysis of glycoside bond were made by using Ami method. Based on the fronlier orbital characters and charge distribution the electronic structures of these compounds are also discussed. It was found that the active center of the molecule was at the C_6 and C_9.