heterobetulinic acid 3-O-β-D-glucopyranosyl(1->2)-β-D-xylopyranoside | 1392130-57-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: heterobetulinic acid 3-O-β-D-glucopyranosyl(1->2)-β-D-xylopyranoside
• 英文别名: (1S,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• CAS: 1392130-57-2
• 化学式: C₄₁H₆₆O₁₂
• 分子量: 750.968
• InChiKey: IUYCNXIIKHNHTO-RDZWBDNASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  53
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  196
• 氢给体数：
  7
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  heterobetulinic acid 3-O-β-D-glucopyranosyl(1->2)-β-D-xylopyranoside 在 盐酸 、 吡啶 、 盐酸羟胺 作用下， 以 甲醇 、 水 为溶剂， 反应 11.0h， 生成 D-gluconitrile 、 D-Xylononitrile
  参考文献：
  名称：

  Two new compounds from the roots of Ilex pubescens

  摘要：

  A new triterpenoid glycoside, heterobetulinic acid 3-O-beta-D-glucopyranosyl (1 -> 2)-beta-D-xylopyranoside (1), together with a new phenylacrylic acid derivative, 3'S,4'-dihydroxyl-2'-methylene-but-1'-enyl caffeate (2), were isolated from the roots of Ilex pubescens. Their structures were elucidated by HR-ESI-MS, 1-D and 2-D NMR analyses and chemical methods. In addition, the absolute configuration of 2 was established by the application of a modified Mosher's method.

  DOI：

  10.1080/14786419.2011.598155

文献信息

• Two new compounds from the roots of <i>Ilex pubescens</i>
  作者：Ting Wu、Qing-Wen Zhang、Xiao-Qi Zhang、Ge Liu、Lei Wang、Miao-Miao Jiang、Yi-Fan Feng、Wen-Cai Ye

  DOI：10.1080/14786419.2011.598155

  日期：2012.8.1

  A new triterpenoid glycoside, heterobetulinic acid 3-O-beta-D-glucopyranosyl (1 -> 2)-beta-D-xylopyranoside (1), together with a new phenylacrylic acid derivative, 3'S,4'-dihydroxyl-2'-methylene-but-1'-enyl caffeate (2), were isolated from the roots of Ilex pubescens. Their structures were elucidated by HR-ESI-MS, 1-D and 2-D NMR analyses and chemical methods. In addition, the absolute configuration of 2 was established by the application of a modified Mosher's method.