15,18-Di-sec-butyl-5-(3-chloro-2-hydroxy-propyl)-12,13,16-trimethyl-dodecahydro-6-oxa-3a,10,13,16,19-pentaaza-cyclopentacyclononadecene-4,7,11,14,17,20-hexaone

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: 15,18-Di-sec-butyl-5-(3-chloro-2-hydroxy-propyl)-12,13,16-trimethyl-dodecahydro-6-oxa-3a,10,13,16,19-pentaaza-cyclopentacyclononadecene-4,7,11,14,17,20-hexaone
• 英文别名: 13,16-Di(butan-2-yl)-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone；13,16-di(butan-2-yl)-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• 化学式: C₃₀H₅₀ClN₅O₈
• 分子量: 644.209
• InChiKey: OHKVAKWSVKDPHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  44
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  166
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  15,18-Di-sec-butyl-5-(3-chloro-2-hydroxy-propyl)-12,13,16-trimethyl-dodecahydro-6-oxa-3a,10,13,16,19-pentaaza-cyclopentacyclononadecene-4,7,11,14,17,20-hexaone 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 14.0h， 以1.5 mg的产率得到3-[2-({2-[(2-{[1-(5-Chloro-2,4-dihydroxy-pentanoyl)-pyrrolidine-2-carbonyl]-amino}-3-methyl-pentanoyl)-methyl-amino]-3-methyl-pentanoyl}-methyl-amino)-propionylamino]-propionic acid
  参考文献：
  名称：

  Destruxin-A4 Chlorohydrin, a Novel Destruxin from Fungus OS-F68576: Isolation, Structure Determination, and Biological Activity as an Inducer of Erythropoietin

  摘要：

  In the course of screening for small-molecule modulators of erythropoietin gene expression, five destruxins were isolated from the fungal culture of OS-F68576. The structures were elucidated by extensive H-1 and C-13 NMR spectroscopy and by hydrolytic modification. One compound (destruxin-A4 chlorohydrin, 1) is a novel destruxin. All these compounds induced erythropoietin gene expression 5-fold at concentration of 0.2-2 mu M.

  DOI：

  10.1021/np970475c