芬太尼类化合物的分子静电势研究

本文应用INDO波函数计算了三个芬太尼类化合物的分子静电势。酰胺氧原子周围均存在一个势阱很深的宽广的负电势区域, 是最重要的负电中心。 哌啶环4-位引入甲氧甲基后，增加了新的负电势区域。哌啶环1-位芳环周围具有宽广的正电势区域。 哌啶氮原子和酰胺氮原子附近存在较小的负电势区域。 基于计算出的静电势推测了三个化合物的镇痛作用的可能机理及药物结构与毒性的关系。

The studies on molecular electrostatic potential of fentanyl derivatives

The mol. electrostatic potential of fentanyl derivatives (I; R = H, methoxymethyl) was studied. There was a broad neg. elec. potential area surrounding the amide oxygen atom. The introduction of a methoxymethyl group into the 4-position of piperidine ring increased a new neg. elec. potential area. The aromatic ring on the 1-position of piperidine ring possessed a broad pos. elec. potential area. The amide nitrogen atom and the piperidine nitrogen atom were surrounded by smaller neg. elec. potential areas. Based on the calculated electrostatic potential, the possible mechanisms of analgesic action and toxicity for these compounds can be predicted in relation to their chem. structures.