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学科主题: 计算机化学与化学信息学
题名: Contribution to structural elucidation: Behaviours of substurctures partially defined from 2D NMR
其他题名: 对结构解析的贡献:由2DNMR部分定义的子结构的行为
作者: Epouhe, Celine ; Fan BT(范波涛) ; Yuan SG(袁身刚) ; A. Panaye ; J. P. Doucet
通讯作者: 袁身刚
刊名: Chin. J. Chem.
发表日期: 2003-01-01
卷: 21, 期:10, 页:1268-1274
收录类别: SCI
部门归属: 巴黎第七大学; 中国科学院上海有机化学研究所计算机化学与化学信息研究室
英文摘要: Structural elucidation (automatic determination of the structure of a molecule from is spectra) is frequently hampered by combinatorial explosion when trying to assemble the identified substructures. We devised a new method which can avoid this pitfall by a systematic examination of allowed ~13C chemical shifts ranges for all substructures chemically possible and combined with a progressive pruning thanks to neighbouring relaionships appearing from 2D NMR. This method is explained by a detailed example.
语种: 英语
相关网址: 查看原文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20593
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
Epouhe, Celine,Fan BT,Yuan SG,et al. Contribution to structural elucidation: Behaviours of substurctures partially defined from 2D NMR[J]. Chin. J. Chem.,2003,21(10):1268-1274.
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