2-丁烯酸,2-甲基-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(乙酰氧基)-2,3,3a,4,5,6,6a,7,8,9b-十氢-3,3a-二羟基-3,6,9-三甲基-4-[(3-甲基-1-羰基-2-丁烯基)氧代]-2-羰基薁并[4,5-b]呋喃-7,8-二基酯,(2Z,2'Z)-(9CI) | 81127-16-4

• 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
• 中文名称: 2-丁烯酸,2-甲基-,(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(乙酰氧基)-2,3,3a,4,5,6,6a,7,8,9b-十氢-3,3a-二羟基-3,6,9-三甲基-4-[(3-甲基-1-羰基-2-丁烯基)氧代]-2-羰基薁并[4,5-b]呋喃-7,8-二基酯,(2Z,2'Z)-(9CI)
• 英文名称: Thapsivillosin A
• 英文别名: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
• CAS: 81127-16-4
• 化学式: C₃₂H₄₂O₁₂
• 分子量: 618.7
• InChiKey: LWNKGMGHTUCOSK-OKZDCDEASA-N

物化性质

• 沸点：
  675.4±55.0 °C(Predicted)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  44
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  172
• 氢给体数：
  2
• 氢受体数：
  12

文献信息

• Synthesis of thapsigargin, nortrilobolide, and analogs thereof
  申请人：Queen's University at Kingston

  公开号：US11168064B2

  公开（公告）日：2021-11-09

  The present invention relates to the preparation of compounds of Formula I, including thapsigargin, nortrilobolide and 8-O-debutanoyl-thapsigargin from commercially available (R)-(−)-carvone via synthetic intermediate compound of formula 12 by pinacol coupling and in situ lactonization.

  本发明涉及以市售的(R)-(-)-香芹酮为原料，通过嚬哪醇偶联和原位内酯化合成式 12 的中间体化合物，制备式 I 的化合物，包括thapsigargin、nortrilobolide 和 8-O-debutanoyl-thapsigargin。
• Synthesis of Thapsigargin, Nortrilobolide, and Analogs Thereof
  申请人：Queen's University at Kingston

  公开号：US20200031793A1

  公开（公告）日：2020-01-30

  The present invention relates to the preparation of compounds of Formula I, including thapsigargin, nortrilobolide and 8-O-debutanoyl-thapsigargin from commercially available (R)-(−)-carvone via synthetic intermediate compound of formula 12 by pinacol coupling and in situ lactonization.