Computer-assisted structure generation from a gross formula. 5. Toward the solution of the isomorphism problem in generation of chemical graphs: generation of benzenoid hydrocarbons

1992 ◽  
Vol 32 (2) ◽  
pp. 167-173 ◽  
Author(s):  
I. P. Bangov
Keyword(s):  
Isomorphism Problem ◽  
Computer Assisted ◽  
Benzenoid Hydrocarbons ◽  
Structure Generation ◽  
Chemical Graphs

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

Topological Properties of Benzenoid Systems. XXXVII. Characterization of Certain Chemical Graphs

1985 ◽  
Vol 40 (9) ◽  
pp. 923-926 ◽  
Author(s):  
Ivan Gutman ◽  
Sherif El-Basil
Keyword(s):  
Significant Role ◽  
Topological Properties ◽  
Benzenoid Hydrocarbons ◽  
Chemical Graphs

Abstract Caterpillar trees, playing a significant role in the aromatic sextet theory of benzenoid hydrocarbons, have been characterized.

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

More on Sombor indices of chemical graphs and their applications to the boiling point of benzenoid hydrocarbons

2021 ◽  
Author(s):  
Hechao Liu ◽  
Hanlin Chen ◽  
Qiqi Xiao ◽  
Xiaona Fang ◽  
Zikai Tang
Keyword(s):  
Boiling Point ◽  
Benzenoid Hydrocarbons ◽  
Chemical Graphs

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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