固体丁酸类代谢物13C化学位移的结构依赖性

丁酸类代谢物广泛存在于动物、植物和微生物中，且具有多种重要的生理功能，但它们的固体核磁共振参数、分子动力学性质及其结构依赖性并未得到清楚的认识. 该文使用高分辨交叉极化与魔角旋转核磁共振（¹³C CPMAS）实验技术，分析了一系列固体丁酸类代谢物的¹³C化学位移， 发现了这些代谢物的¹³C化学位移与其分子结构的一些相关性规律. 另外还发现，固体丁酸类代谢物与其在溶液中的¹³C化学位移有显著的差异. 这些代谢物中甲基参与的疏水作用以及羟基、氨基和羧基参与的氢键作用均对其化学位移大小有重要的影响. 上述结果为认识代谢物的结构和功能以及功能对结构的依赖性提供了重要信息.

Structural Dependence of 13C Chemical Shifts in Solid Hydroxy and Amino-Butyrate Metabolites

Butyrate metabolites are present in animals,plants and some microorganisms with various important biological functions.Many molecular features of the metabolites remain to be fully understood,including the characteristics of their structures in the solid states,molecular dynamics and the relationships between these two aspects.In this paper,the 13C chemical shifts of a series of amino-and hydroxyl-butyrate metabolites were analyzed with 13C CP MAS NMR spectroscopy.Some structure-property relationships were observed.These metabolites had significant differences for their 13C chemical shifts in solution and the solid state.In the solid state,the presence of amino and hydroxyl groups had obvious contributions to such differences due to their participation in hydrogen-bonding whereas participation of methyl groups in hydrophobic interactions also had observable effects.These findings provide essential basic information for further understanding the structures,molecular dynamics and perhaps polymorphisms for these metabolites.