Propyl-carbamic acid (2R,3S,6R)-6-{2-[(5aS,6aR,7aS,8S,8aR)-8-hydroxy-1,3-dioxo-2-phenyl-octahydro-7-oxa-2,3a,8b-triaza-cyclopenta[a]cyclopropa[g]naphthalen-(6Z)-ylideneaminooxy]-ethyl}-3-(4-methoxy-phenoxy)-3,6-dihydro-2H-pyran-2-ylmethyl ester

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Propyl-carbamic acid (2R,3S,6R)-6-{2-[(5aS,6aR,7aS,8S,8aR)-8-hydroxy-1,3-dioxo-2-phenyl-octahydro-7-oxa-2,3a,8b-triaza-cyclopenta[a]cyclopropa[g]naphthalen-(6Z)-ylideneaminooxy]-ethyl}-3-(4-methoxy-phenoxy)-3,6-dihydro-2H-pyran-2-ylmethyl ester
• 英文别名: [(2R,3S,6R)-6-[2-[(Z)-[(1R,9S,11R,13S,14S)-14-hydroxy-3,5-dioxo-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecan-10-ylidene]amino]oxyethyl]-3-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl N-propylcarbamate
• 化学式: C₃₅H₄₁N₅O₁₀
• 分子量: 691.738
• InChiKey: KRVUABWNVFEENZ-FWXQERTPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  50
• 可旋转键数：
  13
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  164
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  4-苯基-1,2,4-三唑啉-3,5-二酮 在 platinum(IV) oxide 氢气 、 溶剂黄146 作用下， 以 乙酸乙酯 、 甲苯 为溶剂， 反应 78.0h， 生成 Propyl-carbamic acid (2R,3S,6R)-6-{2-[(5aS,6aR,7aS,8S,8aR)-8-hydroxy-1,3-dioxo-2-phenyl-octahydro-7-oxa-2,3a,8b-triaza-cyclopenta[a]cyclopropa[g]naphthalen-(6Z)-ylideneaminooxy]-ethyl}-3-(4-methoxy-phenoxy)-3,6-dihydro-2H-pyran-2-ylmethyl ester
  参考文献：
  名称：

  Convergent Synthesis of a Complex Oxime Library Using Chemical Domain Shuffling

  摘要：

  yThe synthesis of a complex hybrid oxime library is reported utilizing convergent ligation of alkoxyamine and carbonyl monomers via "chemical domain shuffling". Initial biological screening of the library against human small cell lung carcinoma (A549) cells led to the identification of a novel hybrid dimer in contrast to the corresponding monomeric compounds which were found to be inactive.

  DOI：

  10.1021/ol051023r