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

Area of Science:

• Organic Chemistry
• Computational Chemistry
• Natural Product Chemistry

Background:

• Nuclear Magnetic Resonance (NMR) correlation data is crucial for structure elucidation but can be ambiguous.
• Computer-Assisted Structure Elucidation (CASE) tools can improve reliability but are not widely adopted.
• WebCocon has offered theoretical NMR data generation for CASE since 2011.

Purpose of the Study:

• To enhance WebCocon's capabilities for computer-assisted structure elucidation (CASE).
• To facilitate the quality control of proposed new natural products using experimental NMR data.
• To demonstrate the improved reliability of structure elucidation through CASE.

Main Methods:

• Integrated theoretical NMR correlation data generation within WebCocon.
• Enabled WebCocon to read the NMReDATA format for experimental data.
• Applied WebCocon to analyze several literature molecules for structure elucidation.

Main Results:

• WebCocon now provides uncomplicated access to CASE using experimental NMR data.
• The tool demonstrated its utility in quality control for proposed natural products.
• CASE application improved the reliability of structure elucidation from NMR correlation data.

Conclusions:

• WebCocon serves as an accessible web tool for quality control in natural product chemistry.
• The integration of NMReDATA format simplifies the use of experimental data in CASE.
• CASE significantly enhances the confidence in structure elucidation derived from NMR data.