Reassignment of Improbable Natural Products Identified through Chemical Principle Screening

Natural products continue to be reported at an astonishing rate from a wide range of multidisciplinary research activities in the pursuit of understanding the chemistry of biodiversity. However, the elucidation of chemical structure in the modern era is heavily reliant on the analysis and interpretation of multiple spectroscopic outputs, and in most cases this activity is by no means trivial. Structural errors continue to be described given the inherent complexity of natural products. Computer-Assisted Structure Elucidation (CASE) continues to provide improved resolving power in this regard, but for enhanced accuracy quantum chemical spectrum prediction methodology is paramount. Reported herein are a range of counterfactual natural products, identified through chemical principal screening, which have been reassigned using a combination of chemical intuition, chemical synthesis, CASE and DU8+ spectrum prediction.

Automated summary

In the pursuit of understanding biodiversity chemistry, the discovery of natural products is crucial. However, determining their chemical structure is not easy due to their inherent complexity. This study presents a combination of methods, including chemical intuition, synthesis, CASE, and DU8+ spectrum prediction, to accurately reassign the structures of counterfactual natural products.