【摘要】 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.更多还原

【Abstract】 The relationship between the intramolecular hydrogen bonding and the antiallergic activity in 2-phenl-8-azapurin-6-ones has been studied by CNDO/2 and PMO methods. The results show that there is a positive correlation between the antiallergic activity and the energy of HOMO. The coplanarity may be enlarged by the presence of intramolecular hydrogen bonding and may cause HOMO to acquire the highest energy. So this type of compounds may be considered to be an electrondonor to interact with phosphodiesterase.更多还原