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月见草素 B | 104987-36-2

月见草素 B结构式图片|104987-36-2结构式图片
中文名称:月见草素 B
英文名称:Oenothein B
CAS No.:104987-36-2 分子式:C68H50O44 分子量:1571.0982
如需查看该化合物的详细结构式,mol文件,smile, InChi 请点击:月见草素 B结构式
MSDS:月见草素 Bmsds 国内供应商
月见草素 B的其他展现形式
  • 相关化合物
b-D-Glucopyranose, cyclic 4®2':6®2-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]1,2,3-tris(3,4,5-trihydroxybenzoate), 2-ester with b-D-glucopyranose 1,3,6-tris(3,4,5-trihydroxybenzoate)(9CI) CAS No.:127243-65-6
b-D-Glucopyranose, cyclic 2®2',3®2-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]1-(3,4,5-trihydroxybenzoate), 4-ester with b-D-glucopyranose cyclic 2®2',3®2-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]1,6-bis(3,4,5-trihydroxybe CAS No.:113900-94-0
D-Glucose, cyclic 4®2':6®2-[(1S)-4-[6-[[[2,3:4,6-bis-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-b-D-glucopyranosyl]oxy]carbonyl]-2,3,4-trihydroxyphenoxy]-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]cyclic 2,3-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] CAS No.:109742-47-4
D-Glucose, cyclic4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]3-(3,4,5-trihydroxybenzoate), 2-ester with a-D-glucopyranose cyclic 4®2':6®2-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]1,2,3-tris(3,4,5-trihydroxybenzoate) (9CI) CAS No.:127243-66-7
D-Glucose, cyclic 4®2':6®2-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]3-(3,4,5-trihydroxybenzoate), cyclic diester with b-D-glucopyranose cyclic 4®2:6®2'-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]2,3-bis(3,4,5-trihydroxybenzoate) (9CI) CAS No.:126347-60-2
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione,1-(b-D-glucopyranosyloxy)-2,6,7-trimethoxy-(9CI) CAS No.:114942-09-5
名称和标识符
InChIKey SHYSVHSGJVNSLX-MQPGLQCDSA-N
Inchi 1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(93)109-56-52(92)68(112-61(95)16-5-26(73)41(81)27(74)6-16)106-34-13-103-63(97)20-11-32(46(86)50(90)38(20)37-19(64(98)107-54(34)56)9-30(77)44(84)49(37)89)104-53-21(10-31(78)45(85)51(53)91)66(100)111-58-57(110-60(94)15-3-24(71)40(80)25(72)4-15)55-33(105-67(58)101)12-102-62(96)17-7-28(75)42(82)47(87)35(17)36-18(65(99)108-55)8-29(76)43(83)48(36)88/h1-11,33-34,52,54-58,67-92,101H,12-13H2/t33-,34-,52-,54+,55-,56+,57+,58-,67-,68+/m1/s1
SMILES O1[C@]([H])([C@@]([H])([C@]([H])([C@@]2([H])[C@@]1([H])C([H])([H])OC(C1=C([H])C(=C(C(=C1C1=C(C(=C(C([H])=C1C(=O)O2)O[H])O[H])O[H])O[H])O[H])O[H])=O)OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)OC(C1=C([H])C(=C(C(=C1OC1=C(C(=C2C(=C1[H])C(=O)OC([H])([H])[C@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@]([H])(OC(C3C([H])=C(C(=C(C=3[H])O[H])O[H])O[H])=O)O1)O[H])OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)OC(C1=C([H])C(=C(C(=C12)O[H])O[H])O[H])=O)O[H])O[H])O[H])O[H])O[H])=O)O[H]
别名信息
- 中文别名 -
月见草素 B 月见草鞣质 B
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- 英文别名 -
D-Glucose, cyclic4,6-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]2-[2-[[(1S)-6,6'-dicarboxy-2,2',3,3',4'-pentahydroxy[1,1'-biphenyl]-4-yl]oxy]-3,4,5-trihydroxybenzoate]3-(3,4,5-trihydroxybenzoate), cyclic ester with D-glucose3-(3,4,5-trihydroxybenzoate) D-Glucose, cyclic4,6-[(1S)-4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] Oenothein B D-Glucose, cyclic 4,6-(4-(6-carboxy-2,3,4-trihydroxyphenoxy)-4',5,5',6,6'-pentahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2-(2-((6,6'-dicarboxy-2,2',3,3',4'-pentahydroxy(1,1'-biphenyl)-4-yl)oxy)-3,4,5-trihydroxybenzoate) 3-(3,4,5-trihydroxybenzoate), cyclic ester with D-glucose 3-(3,4,5-trihydroxybenzoate), (2(S),4(S))- XO177839
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物化性质
 计算特性
精确分子量 1568.15000
氢键供体数量 25
氢键受体数量 44
可旋转化学键数量 14
同位素质量 1570.1674948 g/mol
重原子数量 112
复杂度 3340
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) 1.3
拓扑分子极性表面积 744
分子量 1571.1
 实验特性
LogP 2.17020
PSA 732.84000
溶解度 Insuluble (4.9E-6 g/L) (25 ºC),
密度 2.20±0.1 g/cm3 (20 ºC 760 Torr),
安全信息 纠错
RTECS号 LZ7000000
化合物详情(旧版)
 
扩展阅读
月见草素 B http://www.biopurify.cnproduct/213312.html
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