From Crude Extract To Stucture – Latest Developments In Hyphenation Techniques And Software

The coupling of chromatographic to spectroscopic techniques is a powerful tool for the isolation of natural products from extracts followed by automatic acquisition of spectroscopic data. Beside the traditional LC-NMR coupling where the separated peaks are directly guided to the NMR, post column solid phase extraction with subsequent elution into the NMR is the method of choice in natural product analysis as isolated peaks are eluted in well defined deuterated solvents allowing fast de-replication and structure elucidation of new natural products.

From high resolution MS and a set of 1D- and 2D-NMR data obtained from this coupling technique, a newly developed software tool generates structures which are in agreement with the experimental data and ranks them based on ¹³C chemical shift prediction. The result of this completely unbiased approach is a good starting point to further validate the structure.

Examples for the successful application of the methods described above will be presented.