Benzoic acid (1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetoxy-6-acetoxymethyl-2-hydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-(3-phenyl-acryloyl)oxy]-11-oxa-tricyclo[7.2.1.0^1,6]dodec-7-yl ester | 111950-44-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Benzoic acid (1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetoxy-6-acetoxymethyl-2-hydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-(3-phenyl-acryloyl)oxy]-11-oxa-tricyclo[7.2.1.0^1,6]dodec-7-yl ester
• 英文别名: [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• CAS: 111950-44-8
• 化学式: C₃₇H₄₀O₁₃
• 分子量: 692.717
• InChiKey: YHGLHXPODFITQU-FSUWIYPUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  50
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  178
• 氢给体数：
  1
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  Benzoic acid (1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetoxy-6-acetoxymethyl-2-hydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-(3-phenyl-acryloyl)oxy]-11-oxa-tricyclo[7.2.1.0^1,6]dodec-7-yl ester 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 0.08h， 以8.6 mg的产率得到Benzoic acid (1S,2S,4S,5R,6R,7S,8S,9R,12R)-4,12-diacetoxy-6-acetoxymethyl-2,8-dihydroxy-2,10,10-trimethyl-5-[(Z)-(3-phenyl-acryloyl)oxy]-11-oxa-tricyclo[7.2.1.0^1,6]dodec-7-yl ester
  参考文献：
  名称：

  Structural elucidation of triptofordins F-1, F-2, F-3, and F-4, new sesquiterpenes polyesters from Tripterygium wilfordii Hook fil. var. regelii Makino.

  摘要：

  New sesquiterpene esters designated triptofordins F-1 (1), F-2 (7), F-3 (10), and F-4 (5) were isolated from the leaves of Tripterygium wilfordii HOOK fil. var. regelii MAKINO.Their structures were established by spectroscopic investigation and chemical reactions.The absolute structures of these compounds were determined by using the dibenzoate chirality method.

  DOI：

  10.1248/cpb.36.4275