Determination of the Molecular Mechanical Parameters in Sulfonamide Changrolin Compounds

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (4): 596.

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Determination of the Molecular Mechanical Parameters in Sulfonamide Changrolin Compounds

WANG Qin-Mi¹, FAN Yu-Guo¹, LI Shu-Shen², CHENK Kai-Xian³

1. Key Laboratory for Molecular Spectra and Structure of Jilin Unitjersity, Changchun, 130023;
2. Shanghai Inst. of Org. Chem., Academia Sinica;
3. Shanghai Ins. of Materia Medica, Academia Sinica

Received:1993-04-14 Revised:1994-01-06 Online:1994-04-24 Published:1994-04-24

Abstract

Abstract: 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.

Key words: Molecular mechanics, Sulfonamide Changrolin, Molecular mechanical parameter

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WANG Qin-Mi, FAN Yu-Guo, LI Shu-Shen, CHENK Kai-Xian. Determination of the Molecular Mechanical Parameters in Sulfonamide Changrolin Compounds[J]. Chem. J. Chinese Universities, 1994, 15(4): 596.

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Determination of the Molecular Mechanical Parameters in Sulfonamide Changrolin Compounds

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