cyanidin 3-O-[2-O-(β-xylopyranosyl)-6-O-((E)-caffeoyl)-β-galactopyranoside] | 1106838-62-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: cyanidin 3-O-[2-O-(β-xylopyranosyl)-6-O-((E)-caffeoyl)-β-galactopyranoside]
• 英文别名: Cyanidin 3-O-(2-O-beta-xylopyranosyl-6-O-(E)-caffeoyl)-beta-galactopyranoside；[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• CAS: 1106838-62-3
• 化学式: C₃₅H₃₅O₁₈
• 分子量: 743.652
• InChiKey: XGQPXBKBCOHIQI-GBQWXGIDSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  0.52
• 重原子数：
  53
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  287
• 氢给体数：
  11
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  甲醇 、 cyanidin 3-O-[2-O-(β-xylopyranosyl)-6-O-((E)-caffeoyl)-β-galactopyranoside] 在 sodium methylate 、 盐酸 、 水 作用下， 以 甲醇 为溶剂， 生成 Methyl caffeate
  参考文献：
  名称：

  Anthocyanins from red flowers of Camellia cultivar ‘Dalicha’

  摘要：

  Five anthocyanins, cyaniclin 3-O-(2-O-beta-xylopyranosyl-6-O-(Z)-p-coumatoyl)-beta-galactopyranoside (2), cyaniclin 3-O-(2-O-beta-xylopyranosyl-6-O-(E)-p-coumaroyl)-beta-galactopyronoside (3), cyanidin 3-O-(2-O-beta-xylopyranosyl-6-O-(E)-caffeoyl)-beta-galactopyranoside (4), cyanidin 3-O-(2-O-beta-xylopyranosyl-6-Oacetyl)- P-galactopyra nos ide (5), and cyanidin 3-O-(2-O-beta-xylopyranosyl-6-O-acetyl)-beta-glucopyranoside (6), together with the known cyaniclin 3-O-(2-O-beta-xylopyranosyl)-beta-galactopyranoside (1), were isolated from red flowers of Camellia cultivar 'Dalicha' (Camellia reticulata) by chromatography using open columns. Their structures were subsequently determined on the basis of spectroscopic analyses, i.e., H-1 NMR, C-13 NMR, HMQC, HMBC, HR ESI-MS and UV-vis. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.phytochem.2008.03.014