Efficient Structure Elucidation of Natural Products in the Pharmaceutical Industry

Abstract

The procedure of structure elucidation of natural products at Novartis is discussed. Structure elucidation in an industrial environment has to be time efficient, which is achieved by an optimized workflow and a close integration of all analytical methods used in this process. After a preliminary dereplication step based on LC/MS, compounds are delivered to the structure analysis unit. A second dereplication step is based on IR spectroscopic data. Subsequent MS analysis leads to the molecular weight or molecular composition. NMR spectroscopy is finally used for complete structure elucidation, respectively for confirmation of structural suggestions made on the basis of IR and MS data. Challenges like a large number of structure elucidation requests, low amounts of material, variation of sample purity or complexity of structures are faced with modern analytical equipment and high expertise in all disciplines.

Keywords

• Ir database
• Natural products
• Pharmaceutical industry
• Spectroscopy
• Structure elucidation