A two-stage approach to automatic determination of 1H NMR coupling constants.
(1)H NMR scalar coupling constants are a rich source of information on molecular structure, but their extraction from spectra can be less than straightforward. Previous approaches to J extraction include methods proposed by Hoye, Golotvin, and the 'modified J-doubling' method. Here we describe the ACCA method, currently implemented in the NMR package MestReC, which allows a high degree of automation in the extraction of coupling patterns even in the case of complex multiplets with sublinewidth splitting. The new approach is illustrated by application to strychnine, for which it has detected previously unreported couplings.
Cobas
J C
JC
Mestrelab Research S.L., Xosé Pasín 6-5C. Santiago de Compostela, A coruña, 15706, Spain.
Constantino-Castillo
V
V
Martín-Pastor
M
M
del Río-Portilla
F
F
D003198:Computer Simulation; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards*; D008968:Molecular Conformation; D011522:Protons; D012015:Reference Standards; D013331:Strychnine / Q000737:chemistry
D011522:Protons; D013331:Strychnine