【摘要】 本文报导用自编的量子化学从头计算程序MQM81和分子静电势计算程序ESP所作的组胺、2-甲基组胺和4-甲基组胺的N~τ—H型单价阳离子的计算.结果表明,在HOMO、LUMO能级与化合物的生理活性之间存在某种相关性.还根据分子静电势图对2-甲基组胺和4-甲基组胺的受体选择性作了初步的讨论.更多还原

【Abstract】 The electronic structures of the monocations of histamine and its derivatives （2- and 4-methyl histamine） have been studied by the ab initio method. A series of molecular electrostatic potential maps are presented. It seems that there exist some correlations between the energy levels of HOMO and LUMO and the physiological activities. The selectivity of 2- and 4-methyl histamine in reaction with H₁ and H₂ receptors is discussed based on their molecular electrostatic properties.更多还原