52811-25-3 (1H,3H-吡喃并[3,4-c]吡喃-1-酮,7-[[2-O-[(3,3'-二羟基[1,1'-联苯]-2-基)羰基]-b-D-吡喃葡萄糖基]氧基]-5-乙烯基-4,4a,5,6-四氢-(4aS,5R,6S)-,1H,3H-Pyrano[3,4-c]pyran-1-one,7-[[2-O-[(3,3'-dihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-b-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-,(4aS,5R,6S)-)

CAS号:
52811-25-3
中文名称:
1H,3H-吡喃并[3,4-c]吡喃-1-酮,7-[[2-O-[(3,3'-二羟基[1,1'-联苯]-2-基)羰基]-b-D-吡喃葡萄糖基]氧基]-5-乙烯基-4,4a,5,6-四氢-(4aS,5R,6S)-
英文名称:
1H,3H-Pyrano[3,4-c]pyran-1-one,7-[[2-O-[(3,3'-dihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-b-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-,(4aS,5R,6S)-
分子式:
C29H30O12
分子量:
570.541309833527

1H,3H-吡喃并[3,4-c]吡喃-1-酮,7-[[2-O-[(3,3'-二羟基[1,1'-联苯]-2-基)羰基]-b-D-吡喃葡萄糖基]氧基]-5-乙烯基-4,4a,5,6-四氢-(4aS,5R,6S)-(52811-25-3)名称与标识符

名称

英文别名:
1H,3H-Pyrano[3,4-c]pyran-1-one,7-[[2-O-[(3,3'-dihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-b-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,5,6-tetrahydro-,(4aS,5R,6S)-;[(2R,3S,4S,5S,6S)-2-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-6-(3-hydroxyphenyl)benzoate;1H,3H-Pyrano[3,4-c]pyran-1-one,7-[[2-O-[(3,3'-dihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-b-D-glucopyranosyl]oxy]-5-ethenyl-4,4a,;Amaropanin;(1,1'-Biphenyl)-2-carboxylic acid, 3,3'-dihydroxy-, 2'-ester with 5-ethenyl-7-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1H,3H-pyrano(3,4-c)pyran-1-one, (4aS-(4aalpha,5beta,6alpha))-;52811-25-3;DTXSID00967280;5-Ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2-O-(3,3'-dihydroxy[1,1'-biphenyl]-2-carbonyl)hexopyranoside;

标识符

InChIKey:
KOVJNHVDYMZQCP-WEWAHAGASA-N
Inchi:
1S/C29H30O12/c1-2-16-18-9-10-37-26(35)19(18)13-38-28(16)41-29-25(24(34)23(33)21(12-30)39-29)40-27(36)22-17(7-4-8-20(22)32)14-5-3-6-15(31)11-14/h2-8,11,13,16,18,21,23-25,28-34H,1,9-10,12H2/t16?,18?,21-,23+,24-,25-,28?,29+/m0/s1
SMILES:
O(C1C(C=C)C2C(C(=O)OCC2)=CO1)[C@@H]1[C@H]([C@H]([C@@H]([C@H](CO)O1)O)O)OC(C1=C(C=CC=C1C1C=CC=C(C=1)O)O)=O

1H,3H-吡喃并[3,4-c]吡喃-1-酮,7-[[2-O-[(3,3'-二羟基[1,1'-联苯]-2-基)羰基]-b-D-吡喃葡萄糖基]氧基]-5-乙烯基-4,4a,5,6-四氢-(4aS,5R,6S)-(52811-25-3)物化性质

实验特性

  • 折射率 : 1.675
  • 沸点 : 863.3°Cat760mmHg
  • 闪点 : 285.8°C
  • 密度 : 1.53

计算特性

  • 精确分子量 : 570.173726
  • 氢键供体数量 : 5
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 8
  • 同位素质量 : 570.173726
  • 重原子数量 : 41
  • 复杂度 : 985
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 3
  • 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) : 2.8
  • 互变异构体数量 : 12
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 181