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

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 ¹ H, ¹³ C{ ¹ H}, 2D ¹ H ¹ H-COSY, ¹ H ¹³ C-HSQC, ¹ H ¹³ C-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.