Abstract
The PBE0/pcSseg-2//pcseg-2 calculations of 1H and 13C NMR chemical shifts were
 performed for a classical series of 12 Strychnos alkaloids (except for the earlier studied parent
 strychnine), namely akuammicine, isostrychnine, rosibiline, tsilanine, spermostrychnine, diaboline,
 cyclostrychnine, henningsamide, strychnosilidine, strychnobrasiline, holstiine, and icajine. It was
 found that calculated 1H and 13C NMR chemical shifts demonstrated markedly good correlations with
 available experimental data characterized by a mean absolute error of 0.22 ppm for the range of 8
 ppm for protons and 1.97 ppm for the range of 180 ppm for carbons. Complimentary, present results
 provide essential NMR update and fill a gap in the NMR data of this distinguished group of the vitally
 important natural products.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
