Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data

• Published in: Journal of natural products (Washington, D.C.) Vol. 65; no. 5; pp. 693 - 703
• Main Authors: Elyashberg, Mikhail E, Blinov, Kirill A, Williams, Antony J, Martirosian, Eduard R, Molodtsov, Sergey G
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 01-05-2002; Glendale, AZ American Society of Pharmacognosy
• Subjects: Biological Products - chemistry; Chemistry, Organic - methods; Expert Systems; Magnetic Resonance Spectroscopy; Mass Spectrometry; Molecular Structure; Polycyclic Aromatic Hydrocarbons - chemistry; Spectrophotometry, Infrared
• ISSN: 0163-3864; 1520-6025
• DOI: 10.1021/np0103315

Described herein are applications of the latest version of the StrucEluc expert software system, enhanced to use 2D NMR data, to the structure elucidation of 60 recently isolated natural products. In this study, selected molecules containing between 15 and 65 skeletal atoms and having molecular masses ranging from 200 to 900 amu have been investigated. The correct structure was determined unambiguously for 58 of these molecules. The structures for 75% of the data sets were determined in less than one minute, while 90% of the analyses required no more than 30 minutes. The strategy of structure elucidation by this expert system is described, and several examples are discussed. These illustrate that StrucEluc is a powerful and versatile analytical tool for the structure elucidation of natural products.