Skip To Content

ACD/Labs Blog

CASE is a powerful approach for elucidating complex chemical structures. In this article, Mikhail Elyashberg and Dimitris Argyropoulos discuss the most likely directions in which CASE will evolve based on its synergistic relationship with advances NMR experiments and computational chemistry.

This article examines the use of ACD/Structure Elucidator to facilitate the teaching of NMR spectroscopic principles and its application in de novo structure elucidation of large complex organic molecules in an upper level organic chemistry class.

CASE (computer‐assisted structure elucidation) first appeared in the late 1960s but really gained traction in the 1990s as more information‐rich 2D NMR experiments were developed. In this article, we discuss the strategies of CASE for small organic molecules in solution. Cognitive grounds and the principal CASE flow‐diagram, as well as the main obstacles impeding structure...

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...

A new strategy for the identification of known compounds in Streptomyces extracts that can be applied in the discovery of natural products is presented. The strategy incorporates screening a database of 5555 natural products including 5098 structures from Streptomyces sp. A spectral database named MbcDB was generated using the ACD/Spectrus DB Platform. The structures were...

The successful elucidation of an unknown compound’s molecular structure often requires an analyst with profound knowledge and experience of advanced spectroscopic techniques, such as Nuclear Magnetic Resonance (NMR) spectroscopy and mass spec-trometry. The implementation of Computer-Assisted Structure Elucidation (CASE) software in solving for unknown structures, such as isolated natural products and/or reaction impurities, can serve...

Dereplication refers to the process of screening active compounds early in the development process to recognize and eliminate those compounds that have been studied in the past, thereby proactively decreasing the number of structures that will need to be fully elucidated and minimizing the amount of time spent on testing.

The specific application described here is a targeted approach in which 1H NMR spectroscopy is employed for quantification. Due to sample complexity such as overlapping peaks, the quantification of a large amount of data remains very time consuming. However, we have developed a semi-automated process using the peak-fitting, macro, and scripting capabilities of NMR Workbook...

The elucidation of unknown structures, especially those with novel moieties found in natural products, often results in initially incorrect published structures, which then require either exhaustive spectroscopic analysis, full chemical synthesis or both to prove the correct structure. In many cases, the initial incorrect structure and subsequent analytical work could be avoided using computer-assisted structure...