Structure generation by reduction: a new strategy for computer-assisted structure elucidation

1988 ◽  
Vol 28 (2) ◽  
pp. 87-93 ◽  
Author(s):  
Bradley D. Christie ◽  
Morton E. Munk
Keyword(s):  
Structure Elucidation ◽  
Computer Assisted ◽  
Structure Generation ◽  
New Strategy ◽  
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.

Computer-assisted structure elucidation: application of CISOC-SES to the resonance assignment and structure generation of betulinic acid

1998 ◽  
Vol 36 (4) ◽  
pp. 267-278 ◽  
Author(s):  
Chen Peng ◽  
Geoffrey Bodenhausen ◽  
Shengxiang Qiu ◽  
Harry H. S. Fong ◽  
Norman R. Farnsworth ◽  
...  
Keyword(s):  
Resonance Assignment ◽  
Betulinic Acid ◽  
Structure Elucidation ◽  
Computer Assisted ◽  
Structure Generation ◽  
Computer Assisted Structure Elucidation

Computer Assisted Structure Elucidation: Faster and More Reliable Solutions through Enhanced Data Preparation

Planta Medica ◽  
2013 ◽  
Vol 79 (10) ◽  
Author(s):  
S Golotvin ◽  
R Pol ◽  
M Elyashberg ◽  
P Wheeler
Keyword(s):  
Structure Elucidation ◽  
Computer Assisted ◽  
Data Preparation ◽  
Computer Assisted Structure Elucidation

Components for computer-assisted structure elucidation

2009 ◽  
Vol 3 (S1) ◽  
Author(s):  
S Kuhn ◽  
G Torrance ◽  
C Steinbeck
Keyword(s):  
Structure Elucidation ◽  
Computer Assisted ◽  
Computer Assisted Structure Elucidation

ChemInform Abstract: Computer-Assisted Structure Elucidation

ChemInform ◽  
2010 ◽  
Vol 23 (38) ◽  
pp. no-no
Author(s):  
L. CHEN ◽  
M. ZHANG
Keyword(s):  
Structure Elucidation ◽  
Computer Assisted ◽  
Computer Assisted Structure Elucidation

Evolutionary-Algorithm-Based Strategy for Computer-Assisted Structure Elucidation.

ChemInform ◽  
2004 ◽  
Vol 35 (25) ◽  
Author(s):  
Yongquan Han ◽  
Christoph Steinbeck
Keyword(s):  
Evolutionary Algorithm ◽  
Structure Elucidation ◽  
Computer Assisted ◽  
Computer Assisted Structure Elucidation
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