An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations

被引：36

作者：

Blinov, KA

Elyashberg, ME

Molodtsov, SG

Williams, AJ

Martirosian, ER

机构：

[1] All Russian Res Inst Organ Synth, Moscow 107005, Russia

[2] Adv Chem Dev Inc, Toronto, ON M5H 3V9, Canada

[3] Russian Acad Sci, Siberian Branch, Novosibirsk Organ Chem Inst, Novosibirsk 630090, Russia

来源：

FRESENIUS JOURNAL OF ANALYTICAL CHEMISTRY | 2001年 / 369卷 / 7-8期

关键词：

Spectroscopy; Organic Molecule; Expert System; Structure Determination; Structure Elucidation;

D O I：

10.1007/s002160100757

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A software program for the automated structure elucidation of complex organic molecules using an expert system and utilizing 2D homo- and heteronuclear correlation H-1, C-13 and N-15 NMR spectroscopy is described. The methodology is illustrated on the basis of the automated structure determination of strychnine and some other examples.

引用

页码：709 / 714

页数：6

共 13 条

[1] THE ROLE OF 2-DIMENSIONAL NUCLEAR-MAGNETIC-RESONANCE SPECTROSCOPY IN COMPUTER-ENHANCED STRUCTURE ELUCIDATION [J].