SOLUTION BEHAVIOR OF METHYL BETA-XYLOBIOSIDE - CONFORMATIONAL FLEXIBILITY REVEALED BY NMR MEASUREMENTS AND THEORETICAL CALCULATIONS

被引：24

作者：

HRICOVINI, M ^{[1
]}

TVAROSKA, I ^{[1
]}

HIRSCH, J ^{[1
]}

机构：

[1] SLOVAK ACAD SCI,CTR CHEM RES,INST CHEM,CS-84238 BRATISLAVA,SLOVAKIA

来源：

CARBOHYDRATE RESEARCH | 1990年 / 198卷 / 02期

关键词：

D O I：

10.1016/0008-6215(90)84292-3

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The conformations of methyl β-xylobioside in solution have been determined by n.m.r. spectroscopy. Interglycosidic 3JC,H values and the chemical shifts of the 13C resonances were measured at various temperatures in the range 238-378 K for solutions in 1,4-dioxane, methanol, methyl sulfoxide, and water. The temperature and solvent dependencies of the data obtained suggest conformational flexibility. Quantum-chemical PCILO calculations, with evaluation of the solvent effects, and molecular mechanics calculations revealed the existence of 7 low-energy regions for which the geometries and energies were determined. The computed abundances of conformers and averaged J values accord with the experimental data. © 1990.

引用

页码：193 / 203

页数：11

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