agrimoniin | 82203-01-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: agrimoniin
• 英文别名: [(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• CAS: 82203-01-8
• 化学式: C₈₂H₅₄O₅₂
• 分子量: 1871.3
• InChiKey: BZAFROBDXRJYTQ-JVEQELPQSA-N

物化性质

• 密度：
  2.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  134
• 可旋转键数：
  8
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  877
• 氢给体数：
  29
• 氢受体数：
  52

反应信息

• 作为反应物：
  描述：

  agrimoniin 生成 laevigatin B
  参考文献：
  名称：

  YOSHIDA, TAKASHI;TANAKA, KATSUMI;CHEN, XIN-MIN;OKUDA, TAKUO, CHEM. AND PHARM. BULL., 37,(1989) N, C. 920-924

  摘要：

  DOI：

文献信息

• Tannins of rosaceous medicinal plants. I. Structures of potentillin, agrimonic acids A and B, and agrimoniin, a dimeric ellagitannin.
  作者：TAKUO OKUDA、TAKASHI YOSHIDA、MASAAKI KUWAHARA、M.USMAN MEMON、TETSURO SHINGU

  DOI：10.1248/cpb.32.2165

  日期：——

  Four new ellagitannins, potentillin (1), agrimoniin (2), and agrimonic acids A (3) and B (4), have been isolated from the roots of Agrimonia japonica (MIQ.) KOIDZ., and their structures, with an α-glucosidic linkage, were elucidated on the basis of spectral and chemical evidence. Potentillin (1) and agrimoniin (2) have also been isolated from Potentilla kleiniana WIGHT et ARNOTT.

  从日本茯苓（Agrimonia japonica (MIQ.) KOIDZ.）的根部分离出了四种新的鞣酸酯，分别是强鞣酸（potentillin, 1）、苦荨麻素（agrimoniin, 2）以及苦荨麻酸A（agrimonic acid A, 3）和B（agrimonic acid B, 4），它们的结构具有α-葡萄糖苷键，基于光谱和化学证据进行了阐明。强鞣酸（potentillin, 1）和苦荨麻素（agrimoniin, 2）也从小草莓（Potentilla kleiniana WIGHT et ARNOTT）中分离出来。
• Tannis of rosaceous medicinal plants. V. Hydrolyzable tannis with dehydrodigalloyl group from Rosa laevigata MICHX.
  作者：Takashi YOSHIDA、Katsumi TANAKA、Xin-Min CHEN、Takuo OKUDA

  DOI：10.1248/cpb.37.920

  日期：——

  Four new hydrolyzable tannins, laevigatins A-D, were isolated from Rosa laevigata, a Chinese medicinal plant.Among them, laevigatin B, laevigatin C and laevigatin D, were dimeric ellagitannins closely related to agrimoniin, which has a dehydrodigalloyl group in the molecule. Nine known tannins, including agrimoniin and agrimonic acids A and B, were also isolated. Structures of new tannins were assigned on the basis of proton and carbon-13 nuclear magnetic resonance spectral data, and chemical conversion of agrimonic acid A to laevigatin A, and of agrimoniin to laevigatins B and C.

  从中药植物野牡丹中分离出四种新的水解单宁，即野牡丹单宁A-D。其中，野牡丹单宁B、野牡丹单宁C和野牡丹单宁D是二聚鞣花单宁，与豨莶素密切相关，其分子中有一个脱氢二没食子酰基。还分离出九种已知单宁，包括豨莶素和豨莶酸A和B。根据质子和碳-13核磁共振光谱数据，以及豨莶酸A到野牡丹单宁A、豨莶素到野牡丹单宁B和C的化学转化，确定了新单宁的结构。
• Dimeric ellagitannins, laevigatins E, F and G, from Rosa laevigata
  作者：Takashi Yoshida、Katsumi Tanaka、Chen Xin-min、Takuo Okuda

  DOI：10.1016/s0031-9422(00)98003-8

  日期：1989.1

  Abstract Three new dimeric ellagitannins, laevigatins E, F and G, were isolated along with the known tannins, agrimonic acid B, sanguiin H-4, pedunculagin, agrimoniin, laevigatins B and D, from the polar fraction of the pericarp extract of Rosa laevigata. The structures of the new dimers, in which two glucose cores are linked through a dehydrodigalloyl group, were established by spectroscopic methods

  摘要 从 Rosa laevigata 果皮提取物的极性部分中分离出了三种新的二聚鞣花单宁，laevigatins E、F 和 G，以及已知的单宁、龙蒿酸 B、血根素 H-4、花梗素、龙蒿素、龙葵素 B 和 D。 . 新二聚体的结构是通过光谱方法建立的，其中两个葡萄糖核心通过脱氢二没食子酰基连接。
• YOSHIDA, TAKASHI;TANAKA, KATSUMI;CHEN, XIN-MIN;OKUDA, TAKUO, CHEM. AND PHARM. BULL., 37,(1989) N, C. 920-924
  作者：YOSHIDA, TAKASHI、TANAKA, KATSUMI、CHEN, XIN-MIN、OKUDA, TAKUO

  DOI：——

  日期：——