14682-46-3 (天人菊内酯,Azuleno[6,5-b]furan-2(3H)-one,7-(acetyloxy)-3a,4,4a,5,6,7,7a,9a-octahydro-5-hydroxy-5,8-dimethyl-3-methylene-,(3aR,4aR,5R,7S,7aS,9aS)-)

快速询单

结构式：

天人菊内酯MOL文件

CAS号：

14682-46-3

中文名称：

天人菊内酯

英文名称：

Azuleno[6,5-b]furan-2(3H)-one,7-(acetyloxy)-3a,4,4a,5,6,7,7a,9a-octahydro-5-hydroxy-5,8-dimethyl-3-methylene-,(3aR,4aR,5R,7S,7aS,9aS)-

分子式：

C₁₇H₂₂O₅

分子量：

306.353585720062

简介：

[药理作用] 抗肿瘤（人体鼻咽癌）等，治疗阿米巴痢疾，阴道滴虫

天人菊内酯(14682-46-3)名称与标识符

名称

中文别名：

天人菊内酯;

英文别名：

Azuleno[6,5-b]furan-2(3H)-one,7-(acetyloxy)-3a,4,4a,5,6,7,7a,9a-octahydro-5-hydroxy-5,8-dimethyl-3-methylene-,(3aR,4aR,5R,7S,7aS,9aS)-;[(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate;Azuleno[6,5-b]furan-2(3H)-one,7-(acetyloxy)-3a,4,4a,5,6,7,7a,9a-octahydro-5-hydroxy-5,8-dimeth...;Azuleno[6,5-b]furan-2(3H)-one,7-(acetyloxy)-3a,4,4a,5,6,7,7a,9a-octahydro-5-hydroxy-5,8-dimethyl-3-methylene-,(3aR,4aR,5R,7S,;(3ar,4ar,5r,7s,7as,9as)-5-hydroxy-5,8-dimethyl-3-methylidene-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-7-yl acetate;AC1L6HT1;AC1Q69U4;AR-1A3937;CHEMBL490386;CTK4C5127;Cyaillardin;GAILLARDIN;KST-1A1489;NSC106394;Pleniradinacetat;Pleniradin-acetat;(3aR)-7α-Acetoxy-3aα,4,4aα,5,6,7,7aβ,9aβ-octahydro-5α-hydroxy-5,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2(3H)-one;NSC 106394;C09455;CHEBI:5240;DTXSID70295941;Q27106695;14682-46-3;NSC-106394;Neogaillardin;Pleniradin acetate;

标识符

InChIKey：

UTPGJEROJZHISI-UHFFFAOYSA-N

Inchi：

1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3

SMILES：

CC(OC1C2C(CC3C(=C)C(=O)OC3C=C2C)C(O)(C)C1)=O

天人菊内酯(14682-46-3)物化性质

实验特性

LogP : 1.75300
PSA : 72.83
折射率 : 1.55
沸点 : 463.1°Cat760mmHg
闪点 : 167.1°C
密度 : 1.23

计算特性

精确分子量 : 306.14676
氢键供体数量 : 1
氢键受体数量 : 5
可旋转化学键数量 : 2
同位素质量 : 306.147
重原子数量 : 22
复杂度 : 578
同位素原子数量 : 0
确定原子立构中心数量 : 6
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.2
拓扑分子极性表面积 : 72.8A^2

天人菊内酯(14682-46-3)相关文献

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Cheryl D. Buttery,Andrew G. Cameron,Colin P. Dell,David W. Knight J. Chem. Soc. Perkin Trans. 1 1990 1601
7. Crystal and molecular structure of carolenalone, a cycloheptenone sesquiterpene lactone from North Carolina Helenium autumnale L.
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8. Index of authors, 1971
J. Chem. Soc. B 1971 2475
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W. Parker,J. S. Roberts,R. Ramage Q. Rev. Chem. Soc. 1967 21 331
10. Structure and absolute configuration of plenolin: X-ray analysis of plenolin p-iodobenzoate
Andrew T. McPhail,Kay D. Onan J. Chem. Soc. Perkin Trans. 2 1975 487