论文部分内容阅读
本文应用CNDO/2法研究2-苯基-8-氮杂嘌呤-6-酮类化合物的内氢键与抗过敏性间的关系.结果表明抗过敏活性与HOMO能量有正变关系.内氢键可增加分子的共面性.PMO分析表明,共面性可使HOMO具有最高的能量.故认为这类药物可能以电子给予体的形式与酶相作用.
In this paper, CNDO / 2 method was used to study the relationship between the internal hydrogen bond and antiallergic activity of 2-phenyl-8-azapurine-6-ones.The results showed that the antiallergic activity has a positive relationship with HOMO energy. Key to increase the molecule’s coplanarity.PMO analysis shows that the coplanarity can make HOMO have the highest energy, so that these drugs may be in the form of electron donors and the enzyme phase.