Jansson P E, Kenne L, Widmalm G
Department of Organic Chemistry, Arrhenius Laboratory, University of Stockholm, Sweden.
Carbohydr Res. 1989 Jun 1;188:169-91. doi: 10.1016/0008-6215(89)84069-8.
The computer program CASPER, used in the structural analysis of polysaccharides composed of repeating units, has been extended. The extended version uses either unassigned 1H- or 13C-n.m.r. chemical shifts or the complete unassigned C,H-correlation spectrum, and can predict the structure of linear and branched oligo- and poly-saccharides. The number of possible structures, consistent with sugar and methylation analysis, can be decreased by the use of 1JC,H and 3JH,H values. The database, which contains 1H- or 13C-n.m.r. chemical shift data for monosaccharides and 1H- or 13C-glycosylation shifts for all types of glycosidic linkages obtained by combination of the monosaccharides, has been increased and now also contains correction values for sugar residues present in branch-point regions. The program has been tested on four polysaccharides of known structure but with different degrees of complexity. For three polysaccharides, the correct structure was suggested; for the fourth, two structures were consistent with the n.m.r. data, one of them being correct.
用于由重复单元组成的多糖结构分析的计算机程序CASPER已得到扩展。扩展版本使用未指定的¹H-或¹³C-核磁共振化学位移，或完整的未指定的C,H相关谱，并能预测线性和支链寡糖及多糖的结构。通过使用¹J C,H和³J H,H值，可以减少与糖和甲基化分析一致的可能结构的数量。数据库已得到扩充，其中包含单糖的¹H-或¹³C-核磁共振化学位移数据，以及通过单糖组合得到的所有类型糖苷键的¹H-或¹³C-糖基化位移，现在还包含分支点区域中糖残基的校正值。该程序已在四种结构已知但复杂度不同的多糖上进行了测试。对于三种多糖，程序给出了正确的结构；对于第四种多糖，有两种结构与核磁共振数据相符，其中一种是正确的。
