Peganutonin A: Computationally Informed Synthesis of Its Revised Structure

The structure of the recently isolated natural product
peganutonin
A was shown to be incorrect by analysis of the reported spectroscopic
data, and therefore, the structure was reassigned utilizing computational
methods. Subsequently, the computationally proposed reassignment was
confirmed by total synthesis, which was achieved in seven steps from
6-methoxyindole. It is assumed that peganutonin A is not a natural
product but an artifact arising from photooxidation of the alkaloid
harmaline.