Abstract: Taking scopolamine (SC) as the object, β-cyclodextrin (β-CD) and its derivatives (HP-β-CD, TM-β-CD) as the main body, three inclusion complexes (SC/CDs) of SC/β-CD, SC/HP-β-CD and SC/TM-β-CD were prepared by saturated solution method. The inclusion ratio, water solubility and stability of SC/CDs were studied by UV-Vis spectroscopy. Fourier transform infrared (FT-IR) , scanning electron microscopy (SEM) and X-ray powder diffraction (XRD) were used to characterize SC/CDs. The inclusion patterns of SC/CDs were simulated by NMR (¹H NMR, 2D NMR) and molecular docking. The results showed that SC/CDs were successfully prepared, and the A-ring of SC entered the cavity from the large port of CDs (H3) . The water solubility and stability of natural drug SC were improved, and the inclusion complex was easier to be formed at pH = 5.0, which provided experimental basis for the application of SC drug preparation.