High-Throughput Structure Verification of a Substituted 4-Phenylbenzopyran Library by Using 2D NMR Techniques

Automated structure validation based on 2D NMR experiments has been developed to analyze the structures of combinatorial compound libraries. This so-called AutoDROP method was applied to rapidly validate the structure of every member of a 96-compound 4-phenylbenzopyran library by searching for peaks of the structural fragments attached to the central core (designated A, B, C in the diagram). The automated analysis gave the structural classification true (gray), false (dark gray), or unclear (light gray).