Computer-assisted structure generation from a gross formula. 6. Reducing the structural redundancy by the employment of 2D NMR spectral information

1994 ◽  
Vol 34 (3) ◽  
pp. 546-557 ◽  
Author(s):  
Ivan P. Bangov ◽  
Svetlana Simova ◽  
Daniel Cabrol-Bass ◽  
Isabelle Laude
Keyword(s):  
2D Nmr ◽  
Spectral Information ◽  
Computer Assisted ◽  
Structural Redundancy ◽  
Structure Generation

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

PART II. COMPUTER-ASSISTED MACROMOLECULAR STRUCTURE GENERATION: EXTENSION OF EXISTING INFORMATION: On the Construction of Computer Models of Proteins by the Extension of Crystallographic Structures

1985 ◽  
Vol 439 (1 Macromolecula) ◽  
pp. 12-43 ◽  
Author(s):  
RICHARD J. FELDMANN ◽  
DAVID H. BING ◽  
MICHAEL POTTER ◽  
CHARLES MAINHART ◽  
BRUCE FURIE ◽  
...  
Keyword(s):  
Computer Models ◽  
Computer Assisted ◽  
Macromolecular Structure ◽  
Structure Generation ◽  
Crystallographic Structures

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.

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
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