isoswertenyl acetate | 126222-00-2

• 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: isoswertenyl acetate
• 英文别名: isopichierenyl acetate；[(3S,4aR,6aS,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,7,8,10,11,12,12a,13,14-tetradecahydropicen-3-yl] acetate
• CAS: 126222-00-2
• 化学式: C₃₂H₅₂O₂
• 分子量: 468.764
• InChiKey: KORVDFWLDSWSED-KLWULWTKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.4
• 重原子数：
  34
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  pichierenyl acetate 在 硫酸 、 溶剂黄146 作用下， 以 正己烷 为溶剂， 反应 15.0h， 以1 mg的产率得到isoswertenyl acetate
  参考文献：
  名称：

  Composite Constituents: Forty-Two Triterpenoids Including Eight Novel Compounds Isolated from Picris hieracioides subsp. japonica.

  摘要：

  Forty-two triterpenoids including eight novel compounds, gammacer-16-en-3β-yl acetate (1), gammacer-16-en-3β-ol (2), gammacer-16-en-3α-ol (3), gammacer-16-en-3-one (4), pichierenyl acetate (5), pichierenone (6), isopichierenyl acetate (7) and isopichierenol (8), were isolated from the fresh roots of Picris hieracioides subsp. japonica, Compositae, and their structures were elucidated by means of spectroscopic analysis, and chemical correlations. Fifteen compounds were also obtained from the fresh aerial parts.

  DOI：

  10.1248/cpb.43.1634

文献信息

• SHIOJIMA, KENJI;MASUDA, KAZUO;OOISHI, YUKO;SUZUKI, HIDEKI;AGETA, HIROYUKI, TETRAHEDRON LETT., 30,(1989) N9, C. 6873-6874
  作者：SHIOJIMA, KENJI、MASUDA, KAZUO、OOISHI, YUKO、SUZUKI, HIDEKI、AGETA, HIROYUKI

  DOI：——

  日期：——
• Peracid oxidation products of swertanone, the novel triterpene of Swertia chirata
  作者：Ajit Kumar Chakravarty、Binayak Das、Sibabrata Mukhopadhyay

  DOI：10.1016/s0040-4020(01)96141-1

  日期：——

  While treatment of swertanone (1a) with mineral acids and Lewis acids yielded isoswertanone (2a) as the only isolable product, its reaction with m-chloroperbenzoic acid afforded 7-alpha, 8-alpha-epoxyswertanone (7), 7-alpha -hydroxy-swert-8-en-3-one (8), swerta-7, 9(11)-dien-3-one (3a), its 7-alpha, 8-alpha -epoxide (4a), 7-alpha -hydroxy-friedogammacer-14-en-3-one (5a) and its 14-alpha, 15-alpha -epoxide (6a). The structures of the products have been elucidated mainly on the basis of H-1 and C-13 NMR spectroscopy and, in some cases, by chemical correlation.Assignments of C-13 NMR signals of the products have been done and those of some of the signals of 1a, swertenyl acetate (1b) and swertenol (16) have been revised. In this connection, spectra of bauerenyl acetate (18), isobauerenyl acetate (19) and multiflorenyl acetate (20) have been recorded.