71953-77-0 (一枝黄花酚甙,b-D-Glucopyranoside, 2-[[[3-(b-D-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoyl]oxy]methyl]phenyl)

CAS号:
71953-77-0
中文名称:
一枝黄花酚甙
英文名称:
b-D-Glucopyranoside, 2-[[[3-(b-D-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoyl]oxy]methyl]phenyl
分子式:
C27H34O16
分子量:
614.549270153046
植物源:

一枝黄花酚甙(71953-77-0)名称与标识符

名称

中文别名:
苯甲酸苯甲醇葡萄糖酚苷;平滑果一枝黄花糖甙;一枝黄花酚甙;
英文别名:
b-D-Glucopyranoside, 2-[[[3-(b-D-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoyl]oxy]methyl]phenyl;[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate;LEIOCARPOSIDE;LEIOCARPOSIDE(AS);LEIOCARPOSIDE(RG);2'-Hydroxybenzyl-3-methoxybenzoate 2',4-diglucoside;C27H34O16;leiocarposid;Lejokarpozyd;beta-D-Glucopyranoside, 2-(((4-(beta-D-glucopyranosyloxy)-2-hydroxy-3-methoxybenzoyl)oxy)methyl)phenyl-;beta-D-Glucopyranoside, 2-[[[3-(beta-D-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoyl]oxy]methyl]phenyl;AKOS040752465;DTXSID90222239;CHEBI:6403;[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate;BRN 5696939;Lejokarpozyd [Polish];2-(beta-d-glucopyranosyloxy)benzyl 3-(beta-d-glucopyranosyloxy)-6-hydroxy-2-methoxybenzoate;Q27107192;71953-77-0;1, 3-beta-D-glucopyranosyloxy-2-methoxy-6-hydroxy-benzoic acid-2'-beta-D-glucopyranosyloxy-benzylester;(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl 6-hydroxy-2-methoxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate;DTXCID40144730;4 beta-glucopyranosyloxy-2-hydroxy-3-methoxybenzoyl-2-glucopyranosyloxy benzyl ester;WQQJTVODGXZMHF-WRXRYXBBSA-N;(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxyphenyl)methyl 6-hydroxy-2-methoxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-benzoate;

标识符

InChIKey:
WQQJTVODGXZMHF-WRXRYXBBSA-N
Inchi:
1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)OC1C=CC(=C(C(=O)OCC2=CC=CC=C2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C=1OC)O

一枝黄花酚甙(71953-77-0)物化性质

实验特性

  • LogP : -2.88480
  • PSA : 254.52000
  • 溶解度 : Very 微溶 (0.36 g/L) (25 ºC),
  • 密度 : 1.597±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 614.18500
  • 氢键供体数量 : 9
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 11
  • 同位素质量 : 614.18468499g/mol
  • 重原子数量 : 43
  • 复杂度 : 880
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 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) : -0.9
  • 拓扑分子极性表面积 : 255Ų

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