【摘要】 探究氮乙酰葡萄糖胺(N-acetyl-D-glucosamine,NAG)分子的稳定结构及其红外振动光谱之间的相关性,致力于解析出蕴含在光谱信息中的分子构象特征.研究表明,当NAG分子中乙酰胺基发生构象异构使得羰基与相邻羟基处于同一平面时,两者会产生强烈的氢键作用,形成一个螯合环,从而降低NAG分子体系的能量,并使相关羟基的红外吸收发生红移.研究结果为解析氮乙酰葡萄糖胺及其衍生物的结构与生物活性提供必要的理论基础.更多还原

【Abstract】 The correlation between the molecular structure and vibrational spectroscopy of N-acetyl-D-glucosamine( NAG) was systematically investigated for the understanding about the conformational feature encoded in the infrared spectra. The results show that there is strong intramolecular hydrogen bond between acetamide group and its nearby hydroxyl group while they are in the same plane and form a cycle. Therefore,the potential energy of the molecule would be stabilized and the vibrational frequency of the hydroxyl group would be red shift to some extent. The results would gain insight of NAG’s vibrational feature and would be helpful for understanding about the structure and biological activity of NAG and its derivatives.更多还原