Are Computational Methods Useful for Structure Elucidation of Large and Flexible Molecules? Belizentrin as a Case Study

Quantum mechanical NMR methods are progressively becoming decisive in structure elucidation. However, problems arise using low-level calculations for complex molecules, whereas methods using higher levels of theory are not practical for large molecules. This report outlines a synergistic effort employing computationally inexpensive quantum mechanical NMR calculations with conformer selection incorporating (3)J(HH) values as a way to solve the structure of large, complex, and highly flexible molecules using readily available computational resources with belizentrin as a case study.

Automated summary

This report introduces a method that combines quantum mechanical NMR calculations with conformer selection to solve the structure of large, complex, and highly flexible molecules.