本文用HMO法计算了19个具有平喘活性的化合物的6种分子轨道指数。将生物活性数据与羰氧电荷值、羰基前沿轨道电荷值之和及羰基α-碳原子超离域能之间进行构效关系的研究,获得四个定量关系式。证明生物活性与羰氧和α、β-不饱和碳原子区域的分子轨道指数关系密切,计算结果与实验结果相符。 In this paper, six molecular orbital indices of 19 compounds with antiasthmatic activity were calculated by HMO method. The relationship between biological activity data and carbonylation charge, carbonyl frontier orbital charge and the carbonyl of α-carbon atoms in the delocalization energy-space relationship between the study, to obtain four quantitative relationship. It is proved that the biological activity is closely related to the molecular orbital index of the carbonyl and oxygen, α, β-unsaturated carbon atoms. The calculation results are consistent with the experimental results.