Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis
In this paper, we propose using CASE and DFT methods as tools for preventive verification of an originally proposed structure, and elucidation of the correct structure if the original structure is deemed to be incorrect.
Comparative Analysis and Structure Identification of Oxidative Metabolites and Hydrogenation Metabolite Enantiomers for 2-Fluorodeschloroketamine
Structure Elucidator Suite was used to determine the structures of two enantiomers of dihydro-2-fluorodeschloroketamine (dihydro-2-FDCK), contributing to the findings of this article.
Challenging Structure Elucidation of Lumnitzeralactone, an Ellagic Acid Derivative From the Mangrove Lumnitzera Racemosa
This article outlines the elucidation of the structure of lumnitzeralactone, a proton-deficient and highly challenging condensed aromatic ring system, by extensive spectroscopic analyses involving HRMS, 1D 1H and 13C NMR, and 2D NMR.
Ominoxanthone—The First Xanthone Linearly Fused to a γ-Lactone from Cortinarius ominosus Bidaud Basidiomata. CASE- and DFT-Based Structure Elucidation
Structure Elucidator Suite was used to rank the different possible structure candidates consistent with the scarce spectroscopic data of ominoxanthone.
Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
This publication presents Sherlock, a free and open-source CASE software where the user controls the chain of elementary operations through a versatile graphical user interface.