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首页> 外文期刊>Journal of chemical crystallography >Ethyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate
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Ethyl 1,2,3,4-tetra-O-acetyl-beta-D-glucopyranuronate

机译：1,2,3,4-四-O-乙酰基-β-D-吡喃葡萄糖醛酸乙酯

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摘要

The crystal structure, at 120 K, and solution H-1 and C-13 NMR spectra of ethyl 1,2,3,4-tetra-O-acetyl-beta-D- glucopyranuronate, (8) have been determined. Compound 8 crystallizes in the triclinic space group, P1(Z = 1) with a = 6.0209(3) Angstrom, b = 8.9698(5) Angstrom, c = 9.9818(8) Angstrom, alpha = 104.965(2)degrees, beta = 98.522(3)degrees, gamma = 106.790(5)degrees. The Cremer and Pople puckering parameters [Q = 0.602(4) Angstrom, theta = 7.1(4)degrees, phi = 325(3)degrees] for the pyranose ring in the solid state indicate a near ideal C-4(1) chair conformation with a slight distortion in the direction towards H-0(5). A number of weak, soft intermolecular C-H...O hydrogen bonds set up a 3D array. NMR spectra and FAB and EIMS data have been obtained. Solution NMR parameters suggest that the solid state conformation is maintained in solution in chloroform. [References: 28]
机译：确定了120 K的晶体结构以及1,2,3,4-四-O-乙酰基-β-D-吡喃葡萄糖醛酸乙酯（8）的溶液H-1和C-13 NMR光谱。化合物8在三斜空间群P1（Z = 1）中结晶，a = 6.0209（3）埃，b = 8.9698（5）埃，c = 9.9818（8）埃，alpha = 104.965（2）度，beta = 98.522（3）度，伽马= 106.790（5）度。固态吡喃糖环的Cremer和Pople起皱参数[Q = 0.602（4）埃，θ= 7.1（4）度，phi = 325（3）度]表明接近理想的C-4（1）椅子在朝向H-0（5）的方向上略有变形。许多弱的，软的分子间C-H ... O氢键建立3D阵列。已获得NMR光谱以及FAB和EIMS数据。溶液NMR参数表明在氯仿溶液中保持固态构象。 [参考：28]

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