1,3-dimethyl-2-thio-5-(α-naphthylmethyl)-5-(12-cytisylmethyl)barbituric acid

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 羽扇豆生物碱
• 英文名称: 1,3-dimethyl-2-thio-5-(α-naphthylmethyl)-5-(12-cytisylmethyl)barbituric acid
• 英文别名: 1,3-dimethyl-5-(naphthalen-1-ylmethyl)-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
• 化学式: C₂₉H₃₀N₄O₃S
• 分子量: 514.648
• InChiKey: XGVAPKLTYQWYPJ-SIKLNZKXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  37
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  96.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1,3-二甲基-2-硫代巴比妥酸 在 sodium tetrahydroborate 作用下， 以 乙醇 、 水 、 异丙醇 为溶剂， 反应 6.0h， 生成 1,3-dimethyl-2-thio-5-(α-naphthylmethyl)-5-(12-cytisylmethyl)barbituric acid
  参考文献：
  名称：

  摘要：

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.

  DOI：

  10.1023/a:1022163710687

文献信息

• ——
  作者：K. A. Krasnov、V. G. Kartsev、A. S. Gorovoi、V. N. Khrustalev

  DOI：10.1023/a:1022163710687

  日期：——

  The three-dimensional structure of 1,3-dirnethyl-5-(4-allyloxybenzyl)-5-cytisylmethylbarbituric acid was found by x-ray structure analysis. A conformation with proximal cytisine and 2,4,6-trioxopyrimidine moieties was observed. Analogous structures for other synthesized 1,3-dimethyl-5-arylmethyl-5-cytisylmethylbarbituric acids and their 2-thio analogs were proved and the intramolecular effects caused by mutual magnetic shielding of spatially proximal groups were studied using PMR.