509-96-6 (12α-羟基鱼藤酮,12alpha-HYDROXYROTENONE)

CAS号:
509-96-6
中文名称:
12α-羟基鱼藤酮
英文名称:
12alpha-HYDROXYROTENONE
分子式:
C23H22O7
分子量:
410.416587352753

12α-羟基鱼藤酮(509-96-6)名称与标识符

名称

英文别名:
12alpha-HYDROXYROTENONE;[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aR,12aR)-;furo[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aR,12aR)-;(-)-cis-12a-Hydroxyrotenone;(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;Rotenolone I;12a-Hydroxyrotenone;(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3,8,10,14(19),15,17-hexaen-12-one;Q27104952;(-)-12alpha-Hydroxyrotenone;Rotenolon I;HY-119694;(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6ah)-one, 1,2,12,12a-alpha-tetrahydro-6a-alpha-hydroxy-2-alpha-isopropenyl-8,9-dimethoxy-;UNII-HN2R8MKH6Y;6ab,12ab-Rotenolone;12-Hydroxyrotenone;Rotenalone;6a-beta,12a-beta-Rotenolone;Rotenolone;509-96-6;1,2,12,12a-Tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-(2R,6aR,12aR)-[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one;(2R,6aR,12aR)-1,2,12,12a-Tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one;hydroxy-isopropenyl-dimethoxy-[?]one;CHEBI:68051;(-)-cis-Rotenolone;HN2R8MKH6Y;BDBM50480247;AKOS040753816;C10464;CHEMBL240545;(2R,6aR,12aR)-6a-hydroxy-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one;"12-hydroxyrotenone;Rotenalone I;FS-10634;12-alpha-Hydroxyrotenone;(1)benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R,6aR,12aR)-;(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo(11.8.0.0^(3,11).0^(4,8).0^(14,19))henicosa-3,8,10,14(19),15,17-hexaen-12-one;(1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;545-76-6;(1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-, (2R-(2alpha,6abeta,12abeta))-;DA-77539;1,2,12,12a-Tetrahydro-6a-hydroxy-8,9-dimethoxy-2-(1-methylethenyl)-(2R,6ar,12ar)-(1)benzopyrano(3,4-b)furo(2,3-H)(1)benzopyran-6(6ah)-one;DTXCID201477490;6 alpha(beta),12 alpha(beta)-Rotenolone;DTXSID301019530;6alpha(beta),12alpha(beta)-Rotenolone;

标识符

InChIKey:
JFVKWCYZKMUTLH-AYPBNUJASA-N
Inchi:
1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1
SMILES:
O1C2C3=C(C=CC=2C([C@]2(C4C=C(C(=CC=4OC[C@@H]12)OC)OC)O)=O)O[C@@H](C(=C)C)C3

12α-羟基鱼藤酮(509-96-6)物化性质

实验特性

  • PSA : 83.45

计算特性

  • 精确分子量 : 410.13656
  • 氢键供体数量 : 1
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 3
  • 同位素质量 : 410.13655304g/mol
  • 重原子数量 : 30
  • 复杂度 : 710
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 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) : 3.3
  • 拓扑分子极性表面积 : 83.4Ų

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