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An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations |
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| Authors: | K. A. Blinov M. E. Elyashberg S. G. Molodtsov A. J. Williams E. R. Martirosian |
| Affiliation: | Advanced Chemistry Development Inc., 90 Adelaide Street West, Suite 702, Toronto, ON, M5H 3V9 Canada, CA All-Russian Research Institute of Organic Synthesis, 12 Radio Street, Moscow 107005, Russia e-mail: elyas@molspec.msk.ru, RU Novosibirsk Institute of Organic Chemistry, Siberian Branch of Russian Academy of Science, Lavrentiev Avenue 9, Novosibirsk 630090, Russia, RU |
| Abstract: | A software program for the automated structure elucidation of complex organic molecules using an expert system and utilizing 2D homo- and heteronuclear correlation 1H, 13C and 15N NMR spectroscopy is described. The methodology is illustrated on the basis of the automated structure determination of strychnine and some other examples. |
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