磺酰胺类常咯啉的分子力学参数的确定  

Determination of the Molecular Mechanical Parameters in Sulfonamide Changrolin Compounds

作　　者：王沁泌 樊玉国[1] 李树森[1] 陈凯先 

机构地区：[1]吉林大学分子光谱与分子结构开放实验室,中国科学院上海有机化学研究所,中国科学院上海药物研究所

出　　处：《高等学校化学学报》1994年第4期596-599,共4页Chemical Journal of Chinese Universities

摘　　要：应用量子化学ＭＮＤＯ程序及分子力学ＭＭＰ２程序，确定了一些未知磺酰胺类常咯啉的分子力学参数。应用这些参数计算了几个晶体结构已知的磺酰胺类化合物，与真实结构比较，计算结果令人满意。由此说明确定的分子力学参数用于计算磺酰胺类化合物时的正确性和可行性。Using quantum mechanics MNDO program and molecular mechanics MMP2 program, we determined some unknown molecular mechanical parameters in sulfonamide compounds. Using these parameters, we calculated a few sulfonamide Changrolin compounds whose crystal structures are known. We compared the calculated structures with the real structures and the result is satisfactory. All above proves that the obtained parameters are right and usable, and provides a powerful reference for calculating this kind of structures.

关 键 词：磺酰胺类 常咯啉 分子力学 参数 

分 类 号：R972.2[医药卫生—药品]