83327-20-2 (b-D-吡喃葡萄糖,1-硫代-,1-[4-羟基-N-(磺酰氧基)-1H-吲哚-3-乙酰胺],b-D-Glucopyranose, 1-thio-,1-[4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate])

CAS号:
83327-20-2
中文名称:
b-D-吡喃葡萄糖,1-硫代-,1-[4-羟基-N-(磺酰氧基)-1H-吲哚-3-乙酰胺]
英文名称:
b-D-Glucopyranose, 1-thio-,1-[4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate]
分子式:
C16H20N2O10S2
分子量:
464.467402458191

b-D-吡喃葡萄糖,1-硫代-,1-[4-羟基-N-(磺酰氧基)-1H-吲哚-3-乙酰胺](83327-20-2)名称与标识符

名称

英文别名:
b-D-Glucopyranose, 1-thio-,1-[4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate];4-Hydroxyglucobrassicin;(4-Hydroxy-3-indolylmethyl)glucosinolate;4-Ohimg;4-hydroxyglucobrassicin anion;4-hydroxyindol-3-ylmethylglucosinolate;4-hydroxy-3-indolylmethyl-glucosinolate;4-Hydroxy-3-indolylmethylglucosinolate;4-hydroxyglucobrassicin(1-);(((2-(4-Hydroxy-1H-indol-3-yl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)ethylidene)amino)oxy)sulfonic acid;1-Thio-beta-D-glucopyranose 1-(4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate);[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate;CHEBI:1865;beta-D-Glucopyranose, 1-thio-, 1-(4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate);4-Hydroxy-3-indolylmethylglucosinate;83327-20-2;((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate;((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl) 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate;

标识符

InChIKey:
CSMYCLLHRFFFLG-IRHMCKRBSA-N
Inchi:
1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1
SMILES:
C(C1=CNC2C=CC=C(C1=2)O)C(=NOS(O)(=O)=O)S[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

b-D-吡喃葡萄糖,1-硫代-,1-[4-羟基-N-(磺酰氧基)-1H-吲哚-3-乙酰胺](83327-20-2)物化性质

实验特性

  • 折射率 : 1.752
  • 密度 : 1.89

计算特性

  • 精确分子量 : 464.05593719g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 7
  • 同位素质量 : 464.05593719g/mol
  • 重原子数量 : 30
  • 复杂度 : 717
  • 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 : 0
  • 确定化学键立构中心数量 : 1
  • 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) : -0.4
  • 拓扑分子极性表面积 : 236Ų

b-D-吡喃葡萄糖,1-硫代-,1-[4-羟基-N-(磺酰氧基)-1H-吲哚-3-乙酰胺](83327-20-2)推荐厂家 更多厂家(5)

b-D-吡喃葡萄糖,1-硫代-,1-[4-羟基-N-(磺酰氧基)-1H-吲哚-3-乙酰胺](83327-20-2)相关文献