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中文摘要：
目的探讨计算化学方法用于药物类似物设计合成的可行性。方法采用量子化学方法指导先导化合物类似物的合成,通过比较分析普萘洛尔及其类似物的分子电荷集居、前线轨道（FMO）和反应热力学性质的类似性,预测合成普萘洛尔类似物的合成路线。结果与结论采用与普萘洛尔相同的合成路线,并且以更加温和的反应条件可以得到普萘洛尔类似物,实验证明,计算化学方法对指导药物类似物的合成具有一定的实用性。
英文摘要：
In this paper the synthesis of analogue of the lead compound propranolol was studied through quantum chemistry calculation. A reasonable synthetic path and milder reaction condition were found through the analysis of charge distributions, FMO （ frontier molecular orbital） and thermodynamics between proprano- lol and its derivatives, which is proved to be practical on the pharmaceutical synthesis based on the experi- mental results.
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