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Updated: Feb 24, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Towards unbiased and more versatile NMR-based structure elucidation: A powerful combination of CASE algorithms and
Alexei V Buevich1, Mikhail E Elyashberg2
1Discovery and Preclinical Sciences, Process and Analytical Chemistry, NMR Structure Elucidation, Merck & Co., Inc., Kenilworth, NJ, 07033, USA.
Abstract:
Computer-assisted structure elucidation (CASE) is composed of two steps: (a) generation of all possible structural isomers for a given molecular formula and 2D NMR data (COSY, HSQC, and HMBC) and (b) selection of the correct isomer based on empirical chemical shift predictions. This method has been very successful in solving structural problems of small organic molecules and natural products. However, CASE applications are generally limited to structural isomer problems and can sometimes be inconclusive due to insufficient accuracy of empirical shift predictions. Here, we report a synergistic combination of a CASE algorithm and density functional theory calculations that broadens the range of amenable structural problems to encompass proton-deficient molecules, molecules with heavy elements (e.g., halogens), conformationally flexible molecules, and configurational isomers.
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