ASSIGNMENT OF THE ABSOLUTE CONFIGURATION OF FISCHERIN BY COMPUTED NMR CHEMICAL SHIFTS
S. K. Amini
Chemistry and Chemical Engineering Research Center of Iran, Tehran, Iran
amini_s@ccerci.ac.ir
Keywords: configuration, NMR, computational, fischerin, ab initio
Abstract
The unassigned configurations of a toxic metabolite to mammals extracted from Neosartorya fischeri (fischerin) in C19, C20, C21, and C22 are assigned as R, R, R, and S, respectively. In this assignment, the extensive ab initio calculations followed by chemical shift computations are performed. Computed chemical shifts are correlated to experimental ones in order to find the correct configuration shown here.
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