[(23R,24R,26S,27R,49R,50R,52S,53R,69S,74S)-4,5,6,12,13,16,17,18,32,33,34,37,38,42,43,44,58,59,60,63,64-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-26,52-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.511,24.523,39.03,8.015,20.030,35.041,46.053,69.056,61.062,66.014,78.027,74.036,71]nonaheptaconta-1(64),3,5,7,11,13,15,17,19,30,32,34,36,38,41,43,45,56,58,60,62,65,70,78-tetracosaen-50-yl]methyl 3,4,5-trihydroxybenzoate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: [(23R,24R,26S,27R,49R,50R,52S,53R,69S,74S)-4,5,6,12,13,16,17,18,32,33,34,37,38,42,43,44,58,59,60,63,64-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-26,52-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.511,24.523,39.03,8.015,20.030,35.041,46.053,69.056,61.062,66.014,78.027,74.036,71]nonaheptaconta-1(64),3,5,7,11,13,15,17,19,30,32,34,36,38,41,43,45,56,58,60,62,65,70,78-tetracosaen-50-yl]methyl 3,4,5-trihydroxybenzoate
• 英文别名: nobotanin I
• 化学式: C₈₉H₅₈O₅₆
• 分子量: 2023.4
• InChiKey: CBXMRQSWJCCTJZ-FEIMUMMVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  145
• 可旋转键数：
  10
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  933
• 氢给体数：
  30
• 氢受体数：
  56

反应信息

• 作为反应物：
  描述：

  [(23R,24R,26S,27R,49R,50R,52S,53R,69S,74S)-4,5,6,12,13,16,17,18,32,33,34,37,38,42,43,44,58,59,60,63,64-henicosahydroxy-9,21,29,47,55,67,72,77-octaoxo-26,52-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,22,25,28,40,48,51,54,68,73,76-dodecaoxatetradecacyclo[47.15.5.511,24.523,39.03,8.015,20.030,35.041,46.053,69.056,61.062,66.014,78.027,74.036,71]nonaheptaconta-1(64),3,5,7,11,13,15,17,19,30,32,34,36,38,41,43,45,56,58,60,62,65,70,78-tetracosaen-50-yl]methyl 3,4,5-trihydroxybenzoate 以 水 为溶剂， 反应 36.0h， 生成 nobotanin H
  参考文献：
  名称：

  山茶素B和Nobotanin I，大环鞣花单宁二聚体和相关二聚体及其抗肿瘤活性。

  摘要：

  分别从山茶和蔷薇杂种中分离出具有大环结构的新型二聚体可水解单宁酸茶黄素B和NobotaninI。也从玫瑰色的H.roseum获得了与Nobotanin I有关的结构的Nobotanin G和H。茶花素B和木香素C（一种来自金木参的大环二聚体）表现出明显的宿主介导的抗肿瘤活性。

  DOI：

  10.1248/cpb.37.3174

文献信息

• Camelliin B and nobotanin I, macrocyclic ellagitannin dimers and kelated dimers, and their antitumor activity.
  作者：Takashi YOSHIDA、Tong CHOU、Kumiko HABA、Yoshiaki OKANO、Tetsuro SHINGU、Ken-ici MIYAMOTO、Ryozo KOSHIURA、Takuo OKUDA

  DOI：10.1248/cpb.37.3174

  日期：——

  Camelliin B and nobotanin I, dimeric hydrolyzable tannins of a new class having macrocyclic structures, were isolated from Camellia japonica and Heterocentron roseum, respectively. Nobotanin G and H of the structures related to nobotanin I, were also obtained from H. roseum. Camelliin B and also woodfordin C, a macrocyclic dimer from Woodfordia fruticosa, exhibited marked host-mediated antitumor activities

  分别从山茶和蔷薇杂种中分离出具有大环结构的新型二聚体可水解单宁酸茶黄素B和NobotaninI。也从玫瑰色的H.roseum获得了与Nobotanin I有关的结构的Nobotanin G和H。茶花素B和木香素C（一种来自金木参的大环二聚体）表现出明显的宿主介导的抗肿瘤活性。