Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

2003 ◽  
Vol 41 (5) ◽  
pp. 359-372 ◽  
Author(s):  
Kirill A. Blinov ◽  
Dean Carlson ◽  
Mikhail E. Elyashberg ◽  
Gary E. Martin ◽  
Eduard R. Martirosian ◽  
...  
Keyword(s):  
Natural Products ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Computer Assisted ◽  
Nmr Data ◽  
Data Application ◽  
Computer Assisted Structure Elucidation

Application of a New Expert System for the Structure Elucidation of Natural Products from Their 1D and 2D NMR Data

2002 ◽  
Vol 65 (5) ◽  
pp. 693-703 ◽  
Author(s):  
Mikhail E. Elyashberg ◽  
Kirill A. Blinov ◽  
Antony J. Williams ◽  
Eduard R. Martirosian ◽  
Sergey G. Molodtsov
Keyword(s):  
Natural Products ◽  
Expert System ◽  
Structure Elucidation ◽  
2D Nmr ◽  
Nmr Data

scholarly journals Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR

2003 ◽  
Vol 41 (8) ◽  
pp. 577-584 ◽  
Author(s):  
Kirill Blinov ◽  
Mikhail Elyashberg ◽  
Eduard R. Martirosian ◽  
Sergey G. Molodtsov ◽  
Antony J. Williams ◽  
...  
Keyword(s):  
Structure Elucidation ◽  
2D Nmr ◽  
Computer Assisted ◽  
Computer Assisted Structure Elucidation

scholarly journals Incorporation of 4J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WebCocon

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4846
Author(s):  
Matthias Köck ◽  
Thomas Lindel ◽  
Jochen Junker
Keyword(s):  
Structure Elucidation ◽  
Marine Natural Product ◽  
Computer Assisted ◽  
Generation Process ◽  
Post Processing ◽  
Structure Generation ◽  
X Ray ◽  
The Past ◽  
Nmr Data ◽  
Computer Assisted Structure Elucidation

Over the past decades, different software programs have been developed for the Computer-Assisted Structure Elucidation (CASE) with NMR data using with various approaches. WebCocon is one of them that has been continuously improved over the past 20 years. Here, we present the inclusion of 4JCH correlations (4J-HMBC) in the HMBC interpretation of Cocon and NOE data in WebCocon. The 4J-HMBC data is used during the structure generation process, while the NOE data is used in post-processing of the results. The marine natural product oxocyclostylidol was selected to demonstrate WebCocon’s enhanced HMBC data processing capabilities. A systematic study of the 4JCH correlations of oxocyclostylidol was performed. The application of NOEs in CASE is demonstrated using the NOE correlations of the diterpene pyrone asperginol A known from the literature. As a result, we obtained a conformation that corresponds very well to the existing X-ray structure.

The role of computer-assisted structure elucidation (CASE) programs in the structure elucidation of complex natural products

2019 ◽  
Vol 36 (6) ◽  
pp. 919-933 ◽  
Author(s):  
Darcy C. Burns ◽  
Eugene P. Mazzola ◽  
William F. Reynolds
Keyword(s):  
Natural Products ◽  
Structure Elucidation ◽  
Computer Assisted ◽  
Computer Assisted Structure Elucidation

Computer-assisted structure elucidation can help to determine the structures of complex natural products while minimizing the risk of structure errors.

scholarly journals New Improvements in Automatic Structure Elucidation Using the LSD (Logic for Structure Determination) and the SISTEMAT Expert Systems

2010 ◽  
Vol 5 (5) ◽  
pp. 1934578X1000500 ◽  
Author(s):  
Bertrand Plainchont ◽  
Jean-Marc Nuzillard ◽  
Gilberto V. Rodrigues ◽  
Marcelo J. P. Ferreira ◽  
Marcus T. Scotti ◽  
...  
Keyword(s):  
Natural Products ◽  
Expert Systems ◽  
Structure Determination ◽  
Structure Elucidation ◽  
Organic Molecules ◽  
Computer Assisted ◽  
Small Organic Molecules ◽  
Automatic Structure ◽  
Structure Generator ◽  
Computer Assisted Structure Elucidation

This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of small organic molecules. A first step has been achieved towards the linking of the SISTEMAT database with the LSD structure generator. The skeletal descriptions found by the SISTEMAT programs are now easily transferred to LSD as substructural constraints. Examples of the synergy between these expert systems are given for recently reported natural products.

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