Citation: GAN Zi-Yun, CAO Ri-Hui, MA Qin, GUO Liang. Synthesis, Characterization and X-ray Crystal Structure of 2-Benzyl-7-butoxyl-9-isobutyl-1-methyl-β-carboline Bromide[J]. Chinese Journal of Structural Chemistry, ;2015, 34(7): 1035-1040. doi: 10.14102/j.cnki.0254-5861.2011-0622 shu

Synthesis, Characterization and X-ray Crystal Structure of 2-Benzyl-7-butoxyl-9-isobutyl-1-methyl-β-carboline Bromide

GAN Zi-Yun ^a ,
CAO Ri-Hui ^b ,
MA Qin ^a ,
GUO Liang ^a

a.
a. Xinjiang Huashidan Pharmaceutical Research Co., Ltd., Urumqi 830011, China;
b.
b. School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275, China

Received Date: 4 January 2015
Available Online: 21 May 2015
Fund Project:

2-Benzyl-7-butoxyl-9-isobutyl-1-methyl-β-carboline bromide (H-2-65) was synthesized by the reaction of Harmine with 1-iodobutane via N⁹-alkylation, demethyl and N²-quaternarization to obtain the new compound. The results demonstrate that H-2-65 has more remarkable anticancer activities in vitro. The results of ¹H NMR, ¹³C NMR, DEPT, gCOSY, gHSQC, gHMBC, MS, single-crystal X-ray diffraction and elemental analysis showed that the title compound crystallizes in the triclinic system, space group P1 with a=9.545(5), b=11.724(5), c=11.839(6)Å, α=77.530(6), β=87.169(6), γ=72.823(5)°, Z=2, V=1235.8(10)Å³, D_c=1.294 g·cm^-3, F(000)=504, the final R=0.0453, wR=0.1262 and S=1.044.
- 2-benzyl-7-butoxyl-9-isobutyl-1-methyl-β-carboline bromide,
- synthesis,
- crystal structure
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