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以ＰＯＬＹＧＥＮ软件中的ＣＨＡＲＭｍ程序和集团坐标轮换法，对合成的１２个甲磺酰胺苯乙胺类化合物的结构进行计算机分子模拟。根据所得化合物的能量最低构象，计算了其ＶＤＷ体积、偶极矩、总键能、总键角能、总非正则能以及氮原子电荷等值，并对这些化合物进行ＣＮＤＯ／２法量化计算，这些计算结果作为结构参数分别与１２个化合物抗心律失常活性进行相关分析，以逐步回归法建立了两个相关性较好的方程：ｌｇｌ／ＭＥＣ＝６．９９９１－０．３８４２Ｘ２＋３．６７９６Ｘ５［ｎ＝１２，ｒ＝０．８５５９７５，ｓ＝０．１８９６７２，Ｆ＝１２．３３４６４＞Ｆ１－０．０５（３，９）＝３．８６］；ｌｇｌ／ＭＥＣ＝１４．７０３８－２１３．２６９２Ｘ４－１０．４８２９Ｘ５［ｎ＝１２，ｒ＝０．９３１９１９，ｓ＝０．１３３０４７，Ｆ＝２９．７１３５４＞Ｆ１－０．０１（３，９）＝６．９９］。结果提示，这类化合物的抗心律失常活性与分子中的原子轨道杂化程度和氮原子对分子ＨＯＭＯ和ＬＵ－ＭＯ的贡献有关，可以看出，氮上的取代不同会引起抗心律失常活性的不同
The structures of 12 mesylamide phenylethylamine compounds synthesized by CHARMm program and group coordinate rotation method in POLYGEN software were simulated by computer. The VDW volume, dipole moment, total bond energy, total bond angle energy, total non-regularization energy and nitrogen atom charge equivalent were calculated according to the lowest energy conformation of the obtained compounds. The CNDO / 2 method was used to calculate these compounds. The results of these calculations were correlated with the anti-arrhythmic activity of 12 compounds as structural parameters. Two good correlation equations were established by stepwise regression: lgl / MEC = 6.9991-0.3842X2 + 3.6796X5 [n = 12, r = 0.855975, s = 0.189672, F = 12.33464> F1-0.05 (3,9) = 3.86]; lgl / MEC = 14.7038-213.2692X4-10. 4829X5 [n = 12, r = 0.931919, s = 0.133047, F = 29.71354> F1-0.01 (3,9) = 6.99]. The results suggest that the anti-arrhythmic activity of these compounds correlates with the degree of atomic orbital hybridization in the molecule and the contribution of nitrogen atoms to the molecules HOMO and LU-MO. It can be seen that different substitutions on the nitrogen can cause anti-arrhythmic activity different