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通过对三环羟基羧酸酯类抗胆碱能化合物的构象分析,并结合量子化学计算结果以及它们抗N作用的活性强度,研究了三环酯类化合物抗N作用的分子药理学.结果表明:在三环酯类抗胆碱能化合物中,三环部分结构的改变对中枢抗N作用的影响不如对抗M作用的影响大;化合物分子的HOMO轨道能级和氮原子的静电行越高其中枢抗N作用越强.此外,羧酸部分的α羟基的存在对提高其中枢抗N作用仍十分必要,该基因仍是三环酯类化合物与N受体作用的一个有效基团.
Through the conformational analysis of tricyclic hydroxycarboxylate anticholinergic compounds, combined with the results of quantum chemistry calculation and the activity of their anti-N activity, the molecular pharmacology of tricyclic ester compounds against N-action was studied. The results showed that in the tricyclic ester anticholinergic compounds, the change of the tricyclic partial structure has less effect on the central anti-N effect than that of the anti-M effect; the HOMO orbital energy level of the compound molecule and the electrostatic trip of the nitrogen atom High central anti-N role of the stronger. In addition, the presence of the α-hydroxy group of the carboxylic acid moiety is still necessary for enhancing its central anti-N effect, and the gene is still a useful group for the interaction of tricyclic ester compounds with the N receptor.