Contribution to Structural Elucidation: Behaviours of Substructures Partially Defined from 2D NMR

作     者：EPOUHE Celine 范波涛 袁身刚 PANAYE A. DOUCET J.P. 

作者机构：ITODYS Université Paris 7 Denis Diderot Shanghai Institute of Organic Chemistry 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2003年第21卷第10期

页      面：1268-1274页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070302[理学-分析化学] 0703[理学-化学] 

主　　题：structural elucidation ^(13)C NMR 2D NMR partially defined substructure 

摘      要：Structural elucidation (automatic determination of the structure of amolecule from its spectra) is frequently hampered by combinatorial explosion when trying to assemblethe identified substructures. We devised a new method which can avoid this pitfall by a systematicexamination of allowed ^(13)C chemical shifts ranges for all substructures chemically possible andcombined with a progressive pruning thanks to neighbouring relationships appearing from 2D NMR. Thismethod is explained by a detailed example.