93380-12-2 (EPIROSMANOL,EPIROSMANOL)

EPIROSMANOL(93380-12-2)名称与标识符

名称

中文别名:
EPIROSMANOL;
英文别名:
EPIROSMANOL;(4aR,9R,10S,10aS)-1,3,4,9,10,10a-Hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-2H-10,4a-(epoxymethano)phenanthren-12-one (ACI);2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, [4aR-(4aα,9α,10α,10aβ)]- (ZCI);FT-0776917;CHEBI:175400;3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one;MEGxp0_000857;(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.0^{1,10.0^{2,7]hexadeca-2,4,6-trien-15-one;93380-12-2;3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one;2H-10,4a-(Epoxymethano)phenanthren-12-one, 1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR,9R,10S,10aS)-;CS-0093553;HY-111898;CHEMBL2376097;(1R,8R,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one;DTXSID501318178;SCHEMBL3272202;rosmanol;3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo(7.5.2.0^(1,10).0^(2,7))hexadeca-2,4,6-trien-15-one;DA-63230;3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6-trien-15-one;

标识符

InChIKey:
LCAZOMIGFDQMNC-PYQAKABTSA-N
Inchi:
1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16-,17+,20+/m1/s1
SMILES:
O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)C1C(O)=C(O)C(C(C)C)=CC=1[C@H]2O

EPIROSMANOL(93380-12-2)物化性质

计算特性

  • 精确分子量 : 346.17802393g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 1
  • 同位素质量 : 346.17802393g/mol
  • 重原子数量 : 25
  • 复杂度 : 572
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 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) : 3.4
  • 拓扑分子极性表面积 : 87Ų

EPIROSMANOL(93380-12-2)合成路线

合成路线:1 步
反应条件:
参考文献:
Semisynthesis of Rosmanol and Its Derivatives. Easy Access to Abietatriene Diterpenes Isolated from the Genus Salvia with Biological Activities
Marrero, Joaquin G.; Andres, Lucia S.; Luis, Javier G., Journal of Natural Products, 2002, 65(7), 986-989

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