Abstract
The density functional theory calculation of 1 H and 13 C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg-2//pcseg-2 level. It was found that calculated 1 H and 13 C NMR chemical shifts provided a markedly good correlation with experiment characterized by a mean absolute error of 0.08ppm in the range of 7ppm for protons and 1.67ppm in the range of 150ppm for carbons, so that a mean absolute percentage error was as small as ~1% in both cases.
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