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青蒿素是我国医药工作者新近寻找的抗疟药物,其分子式为 C_(15)O_5H_(22)。本文闸分子轨道 EHMO 法对青蒿素及其六个衍生物进行了量子化学计算,探求青蒿素的化学反应、晶体结构特征和抗疟药理作用的量子化学理论解释,初步建立青蒿素及其醚型衍生物系列化合物分子轨道能量与抗疟活性数据之间的线性关系式。
Artemisinin is a new antimalarial drug recently sought by Chinese medical workers and its molecular formula is C_ (15) O_5H_ (22). In this paper, molecular orbital EHMO method of artemisinin and six derivatives of its quantum chemical calculations to explore artemisinin chemical reaction, crystal structure and antimalarial pharmacological effects of quantum chemical theory to explain the initial establishment of artemisinin and Linear relationship between molecular orbital energies and anti-malarial activity data for ether derivatives of these compounds.