The Impact of Long-Range1H-15N Heteronuclear Shift Correlation Data on Computer-Assisted Structure Elucidation: Posaconazole

2012 ◽  
Vol 49 (3) ◽  
pp. 526-532 ◽  
Author(s):  
Bruce D. Hilton ◽  
Gary E. Martin
Keyword(s):  
Structure Elucidation ◽  
Computer Assisted ◽  
Correlation Data ◽  
The Impact ◽  
Computer Assisted Structure Elucidation

scholarly journals Sampling CASE Application for the Quality Control of Published Natural Product Structures

Molecules ◽  
2021 ◽  
Vol 26 (24) ◽  
pp. 7543
Author(s):  
Lorena Martins Guimarães Moreira ◽  
Jochen Junker
Keyword(s):  
Quality Control ◽  
Structure Elucidation ◽  
Theoretical Data ◽  
Computer Assisted ◽  
Web Tool ◽  
Data Set ◽  
Correlation Data ◽  
Case Application ◽  
Computer Assisted Structure Elucidation

Structure elucidation with NMR correlation data is dicey, as there is no way to tell how ambiguous the data set is and how reliably it will define a constitution. Many different software tools for computer assisted structure elucidation (CASE) have become available over the past decades, all of which could ensure a better quality of the elucidation process, but their use is still not common. Since 2011, WebCocon has integrated the possibility to generate theoretical NMR correlation data, starting from an existing structural proposal, allowing this theoretical data then to be used for CASE. Now, WebCocon can also read the recently presented NMReDATA format, allowing for uncomplicated access to CASE with experimental data. With these capabilities, WebCocon presents itself as an easily accessible Web-Tool for the quality control of proposed new natural products. Results of this application to several molecules from literature are shown and demonstrate how CASE can contribute to improve the reliability of Structure elucidation with NMR correlation data.

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
Sign in / Sign up

Export Citation Format

Share Document