ACD/Structure Elucidator

ACD/Structure Elucidator includes two structure-based databases that are ideal for dereplication and elucidation routines:

Library of Molecules

This internal library contains more than 410,000 assigned chemical structures with experimental ¹H and ¹³C chemical shifts, along with exact masses and molecular formulas. Prior to elucidation the user can automatically search the library of molecules for any known compounds based on the experimental data provided.

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Library of Molecular Fragments

In addition to the library of molecules, ACD/Structure Elucidator also includes an internal library of over 2,000,000 assigned molecular fragments with experimental ¹H and ¹³C chemical shifts. Performing a search against this library can provide the user with structural clues that can be used in subsequent database searches for dereplication and elucidation.

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To see how these libraries can assist in the dereplication and elucidation of natural products please download the poster (PDF) entitled, "Dereplication of the Natural Products Staurosporine and Aselacin C using NMR Software Methods".