Synthesis, Crystal Structure and Antitumor Activity of a New 3H-Phenanthro-2,1-dimidazole Derivative of Dehydroabietic Acid

摘要

The title compound(C19H24Br N3O2, 3) was synthesized from dehydroabietic acid and its crystal structure was determined by single-crystal X-ray diffraction. The compound is of monoclinic system, space group C2 with a = 24.830(5), b = 7.1410(14), c = 13.981(3) ?, β = 107.68(3)°, Z = 4, V = 2361.9(8) ?3, Mr = 482.42, Dc = 1.357 Mg/m3, S = 1.003, μ = 1.772 mm-1, F(000) = 1008, the final R = 0.0660 and w R = 0.1402 for 2244 observed reflections(I > 2σ(I)). The crystal structure is stabilized by four hydrogen bonds(O(W)–H(WA)···O(3), O(W)–H(WB)···O(1), N(2)–H(2A)···O(W) and N(3)–H(3A)···N(1)) formed among the title compound, the crystal water and acetone molecules. The preliminary antitumor assay showed the title compound exhibited considerable inhibitory activity against Hep G2 and SMMC-7721 cell lines with the IC50 values of 17.1 and 10.2 μM, respectively.