Structure elucidation by NMR spectroscopy: Assisted analysis from spectra to molecular structure

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, the software CMC-se assists with the interpretation of spectra and the generation of possible structures fitting the experimental data. This combination of available hardware and software enables highly efficient, simplified and straight forward data analysis, as demonstrated by structure elucidation of an isolated natural product from fungus Xylaria sp. showing antifungal activity against a wide range of fungal pathogens.