(5,17-Diethoxy-4,16-dihydroxy-12,14-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-11,13(18),14,16-tetraen-8-yl) 2-hydroxy-2-methylbutanoate

• 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: (5,17-Diethoxy-4,16-dihydroxy-12,14-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadeca-11,13(18),14,16-tetraen-8-yl) 2-hydroxy-2-methylbutanoate
• 化学式: C₂₉H₃₆O₁₀
• 分子量: 544.6
• InChiKey: JTJLRAHVRLDLGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  39
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  141
• 氢给体数：
  3
• 氢受体数：
  10

文献信息

• ANTI-TUMOR ACTIVITY OF AECHL-1, NOVEL TRITERPENOID ISOLATED FROM AILANTHUS EXCELSA IN VITRO AND IN VIVO
  申请人：Sitasawad Sandhya

  公开号：US20100311987A1

  公开（公告）日：2010-12-09

  A novel chemical moiety triterpenoid AECHL-1 isolated from root bark of Ailanthus excelsa having anti-cancer properties exhibiting remarkable activity in treatment of various forms of tumors with specificity wherein it blocks the growth of four tumor cell lines with distinct origins and of different p53 status (B16F10 mouse melanoma, PC3 human prostate cancer, MCF-7 and MDA-MB-231 human breast cancer), having following characteristic IR, NMR and mass spectra IR (KBr): 3425, 3419 (hydroxyl group), 2972, 2966, 2923, 2873 (alkyl C—H stretch), 1733 (δ lactone), 1718 (Bi acetyl), 1680 (C═O conjugation with alkene), 1652 (—C═C stretching), 1600 (aromatic), 1492, 1454, 1394 (methyl stretching), 1222 (δ lactone), 1184, 1110, 1051, 1031 (acetals), 1018 nm (alkanes). 1 H-NMR (DMSO, 400 Hz) δ: 0.95 (3H, t, 4′-CH 3 ), δ:1.15 (3H, d, H-24), δ:1.235 (3H, d, 5′-CH 3 ), δ: 1.5 (2H, ddd, 5′-CH 2 ), δ: 1.73 (3H, ddd, H-21), δ: 1.83 (1H, s, H-9), δ: 1.87 (1H, s, H-14), δ: 1.9 (2H, s, H-18), δ: 2.16 (3H, s, H-18), δ: 2.3 (3H, d, H-19) δ: 2.71 (2H, s, H-20), δ: 3.45 (2H, dd, H-23), δ:3.65 (2H, d, H-22), δ: 3.95 (1H, t, H-12), δ: 4.05 (2H, s, H-22), δ: 5.30 (1H, s, H-15), δ: 5.46 (1H, s, OH-2), 6: 5.73 (1H, d,OH-2′), δ: 6.89 (1H, s, H-3), δ: 8.82 (1H, s, OH-11). Chemical shifts are given in ppm on the δ-scale, s=singlet, d=doublet, t=triplet. The mass spectra showing the following principal peaks: m/z: 1068 due to dimer formation. The actual [M + ] was considered to be 543.8, 463.3 [M-C 4 H 1 O 2 ], 461.4 [M-C 4 H 2 O 2 ], 459.4 [M-C 4 H 4 O 2 ], 361.2 [M-C 9 H 11 O 4 ] is a solid mp. 248-250° C. possessed a molecular formula of C 29 H 36 O 10 as indicated by EI and ES mass spectra.
• US8519163B2
  申请人：——

  公开号：US8519163B2

  公开（公告）日：2013-08-27