March 11- 16, 2001. Orlando, Florida, USA, 42nd ENC

Automated Structure Elucidation of Cryptolepine Derivatives

Antony Williams, Sergey Molodtsov, Kirill Blinov and Eduard Martirosian, ACD
Mikhail Elyashberg, All-Russian Research Institute of Organic Synthesis
Gary Martin and Chad Hadden, Pharmacia Corporation

Abstract

Significant literature exists regarding the elucidation of a number of related natural products from the Cryptolepus family. This literature has allowed us to test recent improvements in our automated structure elucidation development. Our previous work has utilized an expert system based on a database of ¹³C NMR spectra and a library of molecular fragments and their ¹³C NMR sub-spectra. We have recently implemented the ability to utilize information obtained from 2D spectroscopy including direct and long-range heteronuclear correlations for both C13 and N15 nuclear centers. The PC-based software solution presently delivers the ability to process raw 1D and 2D data, elucidate possible structures utilizing the fragment databases, predict the H1 and C13 NMR spectra of the potential structures for comparison and train the prediction databases in order to utilize fragments from related structures for the automated elucidation process. We will review recent developments and successes in the application of automated elucidation to natural products.

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