The absolute sign of J coupling constants determined using the order matrix calculation

Jiangli Yan; Allen D Kline; Huaping Mo; Michael J Shapiro; Edward R Zartler

doi:10.1002/mrc.1418

The absolute sign of J coupling constants determined using the order matrix calculation

Magn Reson Chem. 2004 Nov;42(11):962-7. doi: 10.1002/mrc.1418.

Authors

Jiangli Yan¹, Allen D Kline, Huaping Mo, Michael J Shapiro, Edward R Zartler

Affiliation

¹ Discovery Chemistry Research and Technologies, Lilly Research Laboratories, Lilly Corporate Center, Eli Lilly & Co, Indianapolis, Indiana 46285, USA.

PMID: 15386557
DOI: 10.1002/mrc.1418

Abstract

A novel methodology using the order matrix calculation to determine the absolute sign of spin-spin couplings based on the structure of organic compounds is presented. The sign of the residual dipolar coupling (RDC) depends on the sign of corresponding scalar spin-spin coupling constant and the sign of the RDC has a dramatic influence on the order matrix calculation. Therefore, the sign of the spin-spin coupling constant can be obtained by an order matrix calculation through the corresponding RDC. Six types of spin-spin coupling constants, including 2J(H,H), 1J(C,F), 2J(C,F), 3J(C,F), 2J(F,H) and 3J(F,H), were obtained simultaneously. Except for 3J(C,F) where the measured RDCs have very small magnitudes, the signs were determined unambiguously.