Computationally-assisted discovery and structure elucidation of natural products

Computer assisted structure elucidation of natural products using two-dimensional NMR spectroscopy†

The ideal of computer assisted structure elucidation (CASE) is to generate, exhaustively and without redundancy, all possible structures that are consistent with a particular set of spectroscopic data. The aim is to achieve this goal with the minimum amount of human intervention. In natural product drug discovery the major bottleneck has always been structure elucidation, and it is with this in...

Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems.

Some Recent Aspects in the Structure Elucidation of Natural Products

Although in the past 20 yr a large number of new synthetic approaches have been developed methods of isolation and structural elucidation have changed more dramatically in the last two decades than have those of synthesis. For the purification of natural products more and more different chromatographic techniques like paper, thin-layer, column, and gas—liquid chromatography are being used. Char...

Recent developments in automated structure elucidation of natural products.

Advancements in the field of Computer-Assisted Structure Elucidation (CASE) of Natural Products achieved in the past five years are discussed. This process starts with a dereplication procedure, supported by structure-spectrum databases. Both commercial and free products are available to support the procedure. A number of new programs,as well as advancements in existing ones, are presented. Fin...

isolation and structural elucidation of natural products in euphorbia erythradenia