ethyl 2-[3-[2-[4-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl]triazol-1-yl]ethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate | 1089146-98-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: ethyl 2-[3-[2-[4-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl]triazol-1-yl]ethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
• CAS: 1089146-98-4
• 化学式: C₂₉H₃₁N₅O₁₀
• 分子量: 609.593
• InChiKey: HQLLNMPCHSBQPK-AHKZPQOWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  44
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  197
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  在 palladium(II) hydroxide/carbon 、 氢气 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 20.0 ℃ 、200.0 kPa 条件下， 反应 2.0h， 以90%的产率得到ethyl 2-[3-[2-[4-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl]triazol-1-yl]ethyl]-5-methyl-2,6-dioxopyrimidin-1-yl]acetate
  参考文献：
  名称：

  Design, synthesis and RNase A inhibition activity of catechin and epicatechin and nucleobase chimeric molecules

  摘要：

  Several novel catechin/epicatechin and nucleobase chimeric molecules 1-6 have been synthesized via azide-alkyne click chemistry. The structures of these hybrids have been confirmed by NMR and mass spectroscopic data. The synthesized molecules were tested for their RNase A inhibition activities. Gel-based assays showed inhibition in micromolar concentrations. The extent of inhibition was found to be dependent upon the nature of base as well as the configuration at C-3 position of catechin. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.051