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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.
This paper reports the calculation of N ~ τ-H type monovalent cations of histamine, 2-methylhistamine and 4-methylhistamine using the self-made quantum chemistry ab initio program MQM81 and the molecular electrostatic potential calculation program ESP. It shows that there is some correlation between HOMO, LUMO level and the physiological activity of the compounds.According to the molecular electrostatic potential diagram, the acceptor selectivity of 2-methylhistamine and 4-methylhistamine is also preliminary discuss.