112747-98-5 (落葉松樹脂醇吡喃糖苷,Clemastanin B)

落葉松樹脂醇吡喃糖苷(112747-98-5)名称与标识符

名称

中文别名:
落叶松树脂醇B;落叶松树脂醇苷B;直铁线莲宁B;落葉松樹脂醇吡喃糖苷;
英文别名:
b-D-Glucopyranoside,4-[(2S,3R,4R)-4-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]tetrahydro-3-(hydroxymethyl)-2-furanyl]-2-methoxyphenyl;b-D-Glucopyranoside,4-[(2S,3R,4R)-4-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]tetrahy...;b-D-Glucopyranoside,4-[(2S,3R,4R)-4-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]tetrahydro-3-(hydroxymethyl)-2-furanyl;CLEMASTANIN B;7S,8R,8'R-(-)-Lariciresinol 4,4'-bis-O-b-D-glucopyranoside;b-D-Glucopyranoside, 4-[4-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]tetrahydro-3-(hydroxymethyl)-2-furanyl]-2-methoxyphenyl,[2S-(2a,3b,4b)]-;Lariciresinol4,4'-bis-O-b-D-glucopyranoside;Lariciresinol 4,4'-bis-O-beta-D-glucopyranoside;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,;(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol;LAriciresinol 4,4'-bis-O-;A-D-glucopyranoside;

标识符

MDL:
MFCD10566604
InChIKey:
PBLWZMSRSJTRHJ-NCIRKIHRSA-N
Inchi:
1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+/m0/s1
SMILES:
O1C[C@H](CC2C=CC(=C(C=2)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@H](CO)[C@H]1C1C=CC(=C(C=1)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

落葉松樹脂醇吡喃糖苷(112747-98-5)物化性质

实验特性

  • 溶解度 : Very 微溶 (0.16 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.478±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 氢键供体数量 : 9
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 12
  • 重原子数量 : 48
  • 复杂度 : 978
  • 疏水参数计算参考值(XlogP) : -1.2
  • 拓扑分子极性表面积 : 247