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.

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

245th National Meeting (2013)

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

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