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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (21): 2409-2415. 上一篇    下一篇

研究论文

1-(4-甲氧基)苯甲酰基-3-(4,6-二甲基嘧啶-2-氨基)硫脲的晶体结构、 理论计算及生物活性

张杜蓓a 任莹辉*,a 傅丁薇a 严 彪a 宋纪蓉*,a,b 吕兴强a

  

  1. (a西北大学化工学院陕西省物理无机化学重点实验室 西安 710069)
    (b故宫博物院文保科技部 北京 100009)

  • 投稿日期:2008-01-09 修回日期:2008-04-15 发布日期:2008-11-14
  • 通讯作者: 任莹辉

Crystal Structure, Theoretical Calculation and Bioactivity of 1-(4-Methoxylbenzoyl)-3-(4,6-dimethylpyrimidin-2-yl)thiourea

ZHANG, Du-Bei a REN, Ying-Hui *,a FU, Ding-Wei a YAN, Biao a
SONG, Ji-Rong *,a,b LÜ, Xing-Qiang a
  

  1. (a Department of Chemical Engineering, Northwest University, Shaanxi Key Laboratory of Physico-inorganic Chemistry,
    Xi’an 710069)
    (b Conservation Technology Department, the Palace Museum, Beijing 100009)
  • Received:2008-01-09 Revised:2008-04-15 Published:2008-11-14
  • Contact: REN, Ying-Hui

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1532

被引次数

42 | 15

2-氨基-4,6-二甲基嘧啶与硫氰酸钾、4-甲氧基苯甲酰氯在乙酸乙酯中反应, 合成了1-(4-甲氧基)苯甲酰基-3-(4,6-二甲基嘧啶-2-氨基)硫脲, 并用X射线单晶衍射法测定其晶体结构, 晶体属单斜晶系, 空间群为P21/n, 晶胞参数为: a＝1.0134(4) nm, b＝1.3172(5) nm, c＝1.0988(4) nm, β＝91.671(8)°, V＝1.4661(9) nm3, Dc＝1.433 g/cm3, μ＝0.234 mm－1, F(000)＝664, Z＝4, R1＝0.0571, wR2＝0.1328. 运用Gaussian 03程序, 对标题化合物进行了HF/6-31＋g(d)和B3LYP/6-31＋g(d)水平的几何全优化和频率计算, 并对其成键情况及自然键轨道(NBO)进行了分析. 初步实验证明该化合物具有良好的生物活性.

关键词: 酰基硫脲, 晶体结构, 量子化学计算, 自然键轨道, 生物活性

1-(4-Methoxylbenzoyl)-3-(4,6-dimethylpyrimidin-2-yl)thiourea was synthesized by mixing 2-amino-4,6-dimethylpyrimidine, potassium thiocyanate and 4-methoxylbenzoyl chloride in ethyl acetate. Its structure was characterized by X-ray diffraction analysis, which belongs to monoclinic system with space group P21/n and cell parameters: a＝1.0134(4) nm, b＝1.3172(5) nm, c＝1.0988(4) nm, β＝91.671(8)°, V＝1.4661(9) nm3, Dc＝1.433 g/cm3, μ＝0.234 mm－1, F(000)＝664, Z＝4, R1＝0.0571, and wR 2＝0.1328. The theoretical investigation of the title compound as a structure unit was fully optimized by HF/6-31＋g(d) and B3LYP/6-31＋g(d) methods in Gaussian 03 package, and the atomic charges and natural bond orbital (NBO) were also analyzed. This type of compound has nice effect on growth regulation of wheat in the initial experiment.

Key words: acylthiourea, crystal structure, theoretical calculation, natural bond orbital, bioactivity