152551-91-2 (甲酮,[(1R,2S,6S)-2-[2,6-二羟基-4-[6-羟基-7-(3-甲基-2-丁烯-1-基)-2-苯并呋喃基]苯基]-6-(2,4-二羟基苯基)-4-甲基-3-环己烯-1-基](2,4-二羟基苯基)-,Methanone,[(1R,2S,6S)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuranyl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl](2,4-dihydroxyphenyl)-)

CAS号:
152551-91-2
中文名称:
甲酮,[(1R,2S,6S)-2-[2,6-二羟基-4-[6-羟基-7-(3-甲基-2-丁烯-1-基)-2-苯并呋喃基]苯基]-6-(2,4-二羟基苯基)-4-甲基-3-环己烯-1-基](2,4-二羟基苯基)-
英文名称:
Methanone,[(1R,2S,6S)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuranyl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl](2,4-dihydroxyphenyl)-
分子式:
C39H36O9
分子量:
648.697751998901
植物源:

甲酮,[(1R,2S,6S)-2-[2,6-二羟基-4-[6-羟基-7-(3-甲基-2-丁烯-1-基)-2-苯并呋喃基]苯基]-6-(2,4-二羟基苯基)-4-甲基-3-环己烯-1-基](2,4-二羟基苯基)-(152551-91-2)名称与标识符

名称

英文别名:
Methanone,[(1R,2S,6S)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuranyl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl](2,4-dihydroxyphenyl)-;[(1S,2R,6R)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone;Methanone,[(1R,2S,6S)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuranyl]p...;Methanone,[(1R,2S,6S)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuranyl]phenyl]-6-(2,4-dihydroxyphenyl)-;(1R-(1alpha,2alpha,6beta))-(2-(2,6-Dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone;(2-(2,6-Dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone (1R-(1alpha,2alpha,6beta))-;Mulberrofuran U;152551-91-2;(2,4-Dihydroxyphenyl){1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl}methanone;DTXSID00934538;Methanone, (2-(2,6-dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)-, (1R-(1alpha,2alpha,6beta))-;

标识符

InChIKey:
TZOIGLRIMJUSFR-WEPHICOPSA-N
Inchi:
1S/C39H36O9/c1-19(2)4-8-27-30(42)11-5-21-16-35(48-39(21)27)22-14-33(45)37(34(46)15-22)29-13-20(3)12-28(25-9-6-23(40)17-31(25)43)36(29)38(47)26-10-7-24(41)18-32(26)44/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36-/m0/s1
SMILES:
O=C(C1C=CC(=CC=1O)O)[C@@H]1[C@H](C2C(=CC(C3=CC4C=CC(=C(C/C=C(\C)/C)C=4O3)O)=CC=2O)O)C=C(C)C[C@H]1C1C=CC(=CC=1O)O

甲酮,[(1R,2S,6S)-2-[2,6-二羟基-4-[6-羟基-7-(3-甲基-2-丁烯-1-基)-2-苯并呋喃基]苯基]-6-(2,4-二羟基苯基)-4-甲基-3-环己烯-1-基](2,4-二羟基苯基)-(152551-91-2)物化性质

计算特性

  • 精确分子量 : 648.23593272g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 7
  • 同位素质量 : 648.23593272g/mol
  • 重原子数量 : 48
  • 复杂度 : 1170
  • 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) : 7.9
  • 拓扑分子极性表面积 : 172Ų