CONFORMATIONAL-ANALYSIS OF A CONDENSED MACROCYCLIC BETA-LACTAM BY NMR AND MOLECULAR-DYNAMICS CALCULATIONS

被引：1

作者：

KESERU, GM

VASARHELYI, H

MAKARA, G

机构：

[1] PHILIPPS UNIV,FACHBEREICH CHEM,D-35032 MARBURG,GERMANY

[2] SUNY BUFFALO,DEPT MED CHEM,BUFFALO,NY 14260

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1994年 / 326卷

关键词：

D O I：

10.1016/0022-2860(94)08326-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The conformation of the new macrocyclic beta-lactam (1) was investigated by NMR and molecular dynamics (MD) calculations. Restraints obtained from NOESY and ROESY experiments were introduced into MD simulations which led to well-defined conformations. The preference for the calculated minimum energy conformation was confirmed by the analysis of vicinal coupling constants. Experimental coupling constants agreed with computed values.

引用

页码：151 / 155

页数：5

共 7 条

[1] SIMPLE AND CONDENSED BETA-LACTAMS .18. ON THE ANOMALOUS BEHAVIOR OF (3RS,4RS)-[(2RS)-3-ACETYLTHIAZOLIDIN-2-YL]-1-(4-METHOXYPHENYL)AZETIDIN-2-ONES TOWARDS CERIUM(IV) AMMONIUM-NITRATE (CAN) - AN UNPRECEDENTED OXIDATIVE RING TRANSFORMATION [J].