AN ABINITIO 4-21G GRADIENT STUDY OF CLAVULANIC ACID

被引：7

作者：

FERNANDEZ, B ^{[1
]}

VANALSENOY, C ^{[1
]}

机构：

[1] UNIV INSTELLING ANTWERP,DEPT CHEM,UNIV PL 1,B-2610 WILRIJK,BELGIUM

来源：

STRUCTURAL CHEMISTRY | 1992年 / 3卷 / 05期

关键词：

D O I：

10.1007/BF00678556

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure of five conformations of the beta-lactamase inhibitor clavulanic acid have been optimized using ab initio gradient methods at the 4-21G level. The conformations of lowest energy possess an intramolecular H bond and also have the lowest pyramidization of N1. Different side-chain conformations lead to (i) differences in anomeric interactions and variations of the hydroxyethylidene geometry and (ii) changes in the geometry of the ring skeleton, which are smaller in the four- than in the five-membered ring.

引用

页码：321 / 327

页数：7

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