A molecular orbital study of the conformational properties of nicotinamides.
A molecular orbital study of the conformational properties of nicotinamides.
复制标题
烟酰胺构象特性的分子轨道研究。
DOI：
10.1016/s0006-291x(71)80203-6
复制
发表时间：
1971
影响因子：
3.1
通讯作者：
P. Courrière
中科院分区：
文献类型：
--
作者：
J. Coubeils;B. Pullman;P. Courrière
通过量子力学PCILO方法进行的计算表明烟酰胺的稳定构象对应于酰胺基团相对于吡啶环约30°的扭转，但在1,4-二氢烟酰胺中这两个基团是共面的。在还原形式的核苷中，计算预测糖相对于碱基的优选同向取向。这些结果与现有的 X 射线和 RMN 数据非常一致。
Calculations carried out by the quantum-mechanical PCILO method indicate that the stable conformation of nicotinamide corresponds to a torsion of about 30° of the amide group with respect to the pyridine ring but that in 1,4-dihydronicotinamide the two groups are coplanar. In the nucleoside of the reduced form the calculations predict a preferredsynorientation of the sugar with respect to the base. These results are in excellent agreement with available X-ray and RMN data.