Title

Long-range NMR 1H,13C-coupling and conformational analysis of polyphenolic glycosides

Document Type

Poster

Department

Chemistry

Conference Title

245th American Chemical Society (ACS) National Meeting & Exposition

Organization

American Chemical Society (ACS)

Location

New Orleans, LA

Conference Dates

April 7-11, 2013

Date of Presentation

4-9-2013

Abstract

Unambiguous structure assignment of standards is essential for metabolome characterization of infected plants. Complete structure elucidation of four natural polyphenols, resveratrol, pelargonidin chloride, cyanin chloride, and keracyanin chloride by 1H-, 13C, COSY-, and HMBC-NMR is described. The sinusoidal modulation frequency of cross-peaks (J-HMBC) was fitted iteratively to sin(pJH,Ctvar) and yielded 2,3J-values. Statistical distributions of dihedral angles (MD-simulation) and variations of the Karplus equation were used to determine weighted coupling constants for comparison with the experimental values.

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