[(1R,3R,5S,6R,12S,15S)-6-chloro-5-hydroxy-15-(2-hydroxypropan-2-yl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadecan-5-yl]methyl 4-bromobenzoate | 116428-52-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [(1R,3R,5S,6R,12S,15S)-6-chloro-5-hydroxy-15-(2-hydroxypropan-2-yl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadecan-5-yl]methyl 4-bromobenzoate
• CAS: 116428-52-5
• 化学式: C₂₇H₃₆BrClO₅
• 分子量: 555.937
• InChiKey: IXLSQDRBQLJQKH-OGZANOHWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  79.3
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [(1R,3R,5S,6R,12S,15S)-6-chloro-5-hydroxy-15-(2-hydroxypropan-2-yl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadecan-5-yl]methyl 4-bromobenzoate 、 potassium carbonate 生成 stolonidiol
  参考文献：
  名称：

  MORI, KENICHIRO;IGUCHI, KAZUO;YAMADA, NOBUKO;YAMADA, YASUJI;INOUYE, YOSHI+, CHEM. AND PHARM. BULL., 36,(1988) N 8, C. 2840-2852

  摘要：

  DOI：
• 作为产物：
  描述：

  stolonidiol 、 4-溴苯甲酰氯 生成 [(1R,3R,5S,6R,12S,15S)-6-chloro-5-hydroxy-15-(2-hydroxypropan-2-yl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadecan-5-yl]methyl 4-bromobenzoate
  参考文献：
  名称：

  MORI, KENICHIRO;IGUCHI, KAZUO;YAMADA, NOBUKO;YAMADA, YASUJI;INOUYE, YOSHI+, TETRAHEDRON LETT., 28,(1987) N 46, 5673-5676

  摘要：

  DOI：

文献信息

• Bioactive marine diterpenoids from japanese soft coral of Clavularia sp.
  作者：KENICHIRO MORI、KAZUO IGUCHI、NOBUKO YAMADA、YASUJI YAMADA、YOSHINOBU INOUYE

  DOI：10.1248/cpb.36.2840

  日期：——

  Three new bioactive marine diterpenoids, stolonidiol (1), stolonidiol monoacetae (2), and claenone (3), were isolated from Japanese soft coral of the genus Clavularia. The structures of these diterpenoids were elucidated on the basis of spectroscopic data including two-dimensional nuclear magnetic resonance, chemical reactions, and/or X-ray crystallographic analysis. Compounds 1 and 2 showed a strong cytotoxic activity against P388 leukemia cells, and 3 was inhibitory in the fertilized sea urchin egg assay.

  从日本软珊瑚属（Clavularia）中分离出了三种新的具有生物活性的海洋二萜类化合物：匍匐茎二醇（1）、匍匐茎二醇单乙酸酯（2）和匍匐茎二酮（3）。根据光谱数据，包括二维核磁共振、化学反应和/或 X 射线晶体分析，阐明了这些二萜类化合物的结构。化合物 1 和 2 对 P388 白血病细胞具有很强的细胞毒性，而化合物 3 在海胆受精卵试验中具有抑制作用。
• Stolonidiol, a new marine diterpenoid with a strong cytotoxic activity from the Japanese soft coral
  作者：Kenichiro Mori、Kazuo Iguchi、Nobuko Yamada、Yasuji Yamada、Yoshinobu Inouye

  DOI：10.1016/s0040-4039(00)96810-2

  日期：1987.1

  Structures of stolonidiol (1) and stolonidiol monoacetate (2), new marine diterpenoids with a strong cytotoxic activity from the Japanese soft coralClavularia sp., were established by means of spectroscopic analyses, chemical reactions, and X-ray crystallographic analysis.

  通过光谱分析，化学反应和X射线晶体学分析，建立了日本软珊瑚Clavularia sp。产生的具有强细胞毒性活性的新型海洋二萜类化合物-甾烷二醇（1）和甾烷二醇单乙酸酯（2）的结构。