2-[[(1S,2R,27R,28R,30R)-17,20,21,22,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-8,15-diazanonacyclo[25.20.0.02,30.05,18.07,16.09,14.019,24.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl]oxymethyl]prop-2-enenitrile | 131337-12-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 单宁
• 英文名称: 2-[[(1S,2R,27R,28R,30R)-17,20,21,22,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-8,15-diazanonacyclo[25.20.0.02,30.05,18.07,16.09,14.019,24.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl]oxymethyl]prop-2-enenitrile
• CAS: 131337-12-7
• 化学式: C₄₄H₂₉N₃O₂₀
• 分子量: 919.722
• InChiKey: RNWRMQGEZDCVFO-XPAOXRNCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  67
• 可旋转键数：
  3
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  376
• 氢给体数：
  10
• 氢受体数：
  23

反应信息

• 作为反应物：
  描述：

  2-[[(1S,2R,27R,28R,30R)-17,20,21,22,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-8,15-diazanonacyclo[25.20.0.02,30.05,18.07,16.09,14.019,24.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl]oxymethyl]prop-2-enenitrile 在 水 作用下， 以 甲醇 为溶剂， 反应 10.0h， 以27 mg的产率得到aleurinin B
  参考文献：
  名称：

  Tannins and related compounds. XCII. Isolation and characterization of cyanogenic ellagitannins, aleurinins A and B, and a related O-glycosidic ellagitannin, aleurinin C, from Aleurites fordii Hemsley.

  摘要：

  A chemical examination of the tannin ingredients in the leaves of the wood oil tree, Aleurites fordii HEMSLEY (Euphorbiaceae), has led to the isolation of three new ellagitannins named aleurinins A (4), B(5) and C(6), together with corilagin (1), geraniin (2) and chebulagic acid (3). on the basis of chemical and spectroscpic evidence, the structures of aleurinins A (4) and B (5) have been established as ellagitannins possessing a novel cyanopropylene alcohol glucoside core, while aleurinin C (6) has been characterized as an ellagitannin based on a hydroxyacetone glucoside core.

  DOI：

  10.1248/cpb.38.861
• 作为产物：
  描述：

  aleurinin A 、 邻苯二胺 在 乙醇 、 溶剂黄146 作用下， 反应 2.0h， 以101 mg的产率得到2-[[(1S,2R,27R,28R,30R)-17,20,21,22,36,37,38,41,42,43-decahydroxy-4,25,33,46-tetraoxo-3,26,29,32,47-pentaoxa-8,15-diazanonacyclo[25.20.0.02,30.05,18.07,16.09,14.019,24.034,39.040,45]heptatetraconta-5,7,9,11,13,15,17,19,21,23,34,36,38,40,42,44-hexadecaen-28-yl]oxymethyl]prop-2-enenitrile
  参考文献：
  名称：

  Tannins and related compounds. XCII. Isolation and characterization of cyanogenic ellagitannins, aleurinins A and B, and a related O-glycosidic ellagitannin, aleurinin C, from Aleurites fordii Hemsley.

  摘要：

  A chemical examination of the tannin ingredients in the leaves of the wood oil tree, Aleurites fordii HEMSLEY (Euphorbiaceae), has led to the isolation of three new ellagitannins named aleurinins A (4), B(5) and C(6), together with corilagin (1), geraniin (2) and chebulagic acid (3). on the basis of chemical and spectroscpic evidence, the structures of aleurinins A (4) and B (5) have been established as ellagitannins possessing a novel cyanopropylene alcohol glucoside core, while aleurinin C (6) has been characterized as an ellagitannin based on a hydroxyacetone glucoside core.

  DOI：

  10.1248/cpb.38.861

文献信息

• NONAKA, GEN-ICHIRO;HAYASHI, MASAKO;TANAKA, TAKASHI;SAIJO, REIKO;NISHIOKA,+, CHEM. AND PHARM. BULL., 38,(1990) N, C. 861-865
  作者：NONAKA, GEN-ICHIRO、HAYASHI, MASAKO、TANAKA, TAKASHI、SAIJO, REIKO、NISHIOKA,+

  DOI：——

  日期：——