Combining the Power of J Coupling and DP4 Analysis on Stereochemical Assignments: The J-DP4 Methods

Org Lett. 2019 Jun 7;21(11):4003-4007. doi: 10.1021/acs.orglett.9b01193. Epub 2019 May 24.

Abstract

A systematic study to include 3 JHH couplings into DP4 formalism ( J-DP4) led to the development of three alternative strategies. The d J-DP4 (direct) approach involves a new DP4-like equation including an additional probability term given by 3 JHH. The i J-DP4 (indirect) approach explores the original DP4 method with a restricted conformational search. Despite both strategies performing better than DP4, their combined use (i J/d J-DP4) provided the best results, with a 2.5-fold performance improvement at similar or lower computational cost.

Publication types

  • Research Support, Non-U.S. Gov't