The impact of LR-HSQMBC very long-range heteronuclear correlation data on computer-assisted structure elucidation

2014 ◽  
Vol 12 (47) ◽  
pp. 9505-9509 ◽  
Author(s):  
K. A. Blinov ◽  
A. V. Buevich ◽  
R. T. Williamson ◽  
G. E. Martin
Keyword(s):  
Long Range ◽  
Structure Elucidation ◽  
Computer Assisted ◽  
Heteronuclear Correlation ◽  
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.

Carbon Multiplicity Editing in Long-Range Heteronuclear Correlation NMR Experiments: A Valuable Tool for the Structure Elucidation of Natural Products

2015 ◽  
Vol 78 (9) ◽  
pp. 2236-2241 ◽  
Author(s):  
Josep Saurí ◽  
Michel Frédérich ◽  
Alembert T. Tchinda ◽  
Teodor Parella ◽  
R. Thomas Williamson ◽  
...  
Keyword(s):  
Natural Products ◽  
Long Range ◽  
Structure Elucidation ◽  
Heteronuclear Correlation
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