Structure elucidation by combined use of MS and NMR

It is well known that natural products can have pharmacological or biological activity and therefore are often used as starting point for drug development. Based on the molecular structure of these natural products analogs with improved potency and safety are synthesized. NMR spectroscopy represents the most widely spread analytical technique for structure elucidation of small organic compounds. Today's generation of NMR instruments provide a significantly improved sensitivity and allow sample amounts of only 0.5 mg for the acquisition of all typical spectra within one weekend. In addition, high resolution MS/MS data enable an unambiguous identification of the molecular formula of the natural product. Combining the available hardware and software for NMR and MS makes structure elucidation a highly efficient, simplified and straight forward process, as demonstrated by structure elucidation of an isolated natural product from fungus Xylaria sp. showing antifungal activity against a wide range of fungal pathogens.

Keywords: Structure elucidation, MS, NMR.