[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate | 113866-62-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
• CAS: 113866-62-9
• 化学式: C₄₁H₂₈O₂₆
• 分子量: 936.658
• InChiKey: JXHNSYMDTOLVCR-WSKRQQHKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.44
• 重原子数：
  67.0
• 可旋转键数：
  9.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  441.0
• 氢给体数：
  14.0
• 氢受体数：
  26.0

反应信息

• 作为产物：
  描述：

  nobotanin G 在 水 作用下， 反应 8.0h， 生成 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate 、 strictinin
  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

• Dimeric ellagitannins in plants of melastomataceae.
  作者：Takashi Yoshida、Yoshitaka Ikeda、Hideyuki Ohbayashi、Koukichi Ishihara、Wakayo Ohwashi、Tetsuro Shingu、Takuo Okuda

  DOI：10.1248/cpb.34.2676

  日期：——

  Six novel ellagitannins, four of which are dimers mutually correlated in their structures, have been isolated from Tibouchina semidecandra, and Medinilla magnifica. Their structures were elucidated based on spectral and chemical evidence.

  从Tibouchina semidecandra和Medinilla magnifica中分离出了六种新型橡胶单宁，其中四种是结构上相互关联的二聚体。它们的结构是根据光谱和化学证据进行阐明的。
• Tannins and Related Polyphenols of Melastomataceous Plants. III. Nobotanins G, H and I, Dimeric Hydrolyzable Tannins from Heterocentron roseum.
  作者：Takashi YOSHIDA、Kumiko HABA、Fumihisa NAKATA、Yoshiaki OKANO、Tetsuro SHINGU、Takuo OKUDA

  DOI：10.1248/cpb.40.66

  日期：——

  Three new hydrolyzable tannin dimers, nobotanins G (6), H (12) and I (13), have been isolated from the leaves of Heterocentron roseum (Melastomataceae), and their structures were elucidated on the basis of chemical degradations and nuclear magnetic resonance spectral analyses. Nobotanin I (13) is a novel dimer possessing a depsidone-forming valoneoyl group in the molecule. Five known tannins, casuarictin (1), strictinin (2), geraniin (3), and nobotanins B (4) and F (5), were also isolated.

  三种新的水解单宁二聚体，诺博塔宁G (6)、H (12) 和I (13)，已从玫瑰异菊（Melastomataceae）叶中分离出来，其结构通过化学降解和核磁共振光谱分析得以阐明。诺博塔宁I (13) 是一种新型二聚体，分子中具有形成环状酮的香豆酸基团。此外，还分离出了五种已知的单宁，包括卡苏里克丁 (1)、严格单宁 (2)、香草松 (3)、以及诺博塔宁B (4) 和F (5)。
• YOSHIDA, TAKASHI;CHOU, TONG;HABA, KUMIKO;OKANO, YOSHIAKI;SHINGU, TETSURO;+, CHEM. AND PHARM. BULL., 37,(1989) N1, C. 3174-3176
  作者：YOSHIDA, TAKASHI、CHOU, TONG、HABA, KUMIKO、OKANO, YOSHIAKI、SHINGU, TETSURO、+

  DOI：——

  日期：——