Molecular and spatial characterization of baicalin from Scutellaria baicalensis hairy root culture

Abstract

This study presents the structural verification of baicalin isolated from a hydroethanolic extract of an in vitro Scutellaria baicalensis root culture using X-ray diffraction analysis and a set of NMR spectroscopy techniques. The crystalline molecular structure of the sample was found to correspond to baicalin. The 1H, 13C{1H}, 2D 1H1H-COSY, 1H13C-HSQC, 1H13C-HMBC spectra confirmed that the chemical shifts, signal multiplicities, integral intensities, and spin-spin coupling constants were fully consistent with the structure of the target compound. Minor impurity signals were detected in the aliphatic region of the spectra, with a total content not exceeding 5 mol%. These results confirm the high purity and structural individuality of baicalin, a biologically active flavonoid glycoside of considerable interest.