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

Abstract

Abstract:

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.

Key words: solid-state NMR, aminobutyrate, hydroxybutyrate, ¹³C chemical shift, structure-property relationship

CLC Number:

O482.53

REN Ping-Ping, HUANG Jing, ZHANG Li-Min, TANG Hui-Ru. Structural Dependence of ¹³C Chemical Shifts in Solid Hydroxy- and Amino-Butyrate Metabolites[J]. Chinese Journal of Magnetic Resonance, 2012, 29(2): 231-238.

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

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