September 25, 2005, ACD/Labs SMASH 2005 Seminar, Verona, Italy

Dereplication of the Natural Products Staurosporine and Aselacin C using NMR Software Methods

Ryan Sasaki, Brent Lefebvre, Arvin Moser, Kirill Blinov, Mark O'Neil-Johnson

Abstract

When working with natural product spectra, it is important to confirm that the structure being pursued is not one that has been previously characterized and studied. This process is called Dereplication.

Using the initial spectral characterization of a compound, a substructure-based or spectral data query (NMR, MS, IR, Raman) through a database can be performed to compare and identify known structures. This process provides a tremendous reduction in the amount of work required when performing elucidations of natural products. With the help of a database search, a tremendous amount of work can be eliminated by identifying previously characterized structures and allowing the analyst to move on to a new data set.

Here we report a dereplication workflow that allowed us to identify two natural products (based on 1D and 2D NMR data) from marine natural product sources using NMR software in conjunction with commercial and online structural databases.

The steps followed in the dereplication process for these structures will be shown in detail.

Download the poster in Adobe Acrobat format (1.25 Mb PDF file).