Structure Revision of Decurrensides A–E Enabled by the RFF Parametric Calculations of Proton Spin–Spin Coupling Constants

Structure revision of the recently characterized natural products, decurrensides A–E, is described. The revision is aided by fast and accurate computations of proton spin–spin coupling constants. While the ¹³C chemical shifts calculations could reveal the misassignment of the original structures, the calculated spin coupling constants possess much higher structural information content, informing and guiding the process of structure reassignment. Together, calculations of ¹³C chemical shifts and spin coupling constants constitute a robust and now practical structure discovery tool.