19764-03-5 (b-D-吡喃葡萄糖,1-硫代-,1-[3-羟基-N-(磺酰氧基)-5-己酰胺],b-D-Glucopyranose, 1-thio-,1-[3-hydroxy-N-(sulfooxy)-5-hexenimidate])

CAS号:
19764-03-5
中文名称:
b-D-吡喃葡萄糖,1-硫代-,1-[3-羟基-N-(磺酰氧基)-5-己酰胺]
英文名称:
b-D-Glucopyranose, 1-thio-,1-[3-hydroxy-N-(sulfooxy)-5-hexenimidate]
分子式:
C12H21NO10S2
分子量:
403.425842046738

b-D-吡喃葡萄糖,1-硫代-,1-[3-羟基-N-(磺酰氧基)-5-己酰胺](19764-03-5)名称与标识符

名称

英文别名:
b-D-Glucopyranose, 1-thio-,1-[3-hydroxy-N-(sulfooxy)-5-hexenimidate];(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-[C-[(2S)-2-hydro xypent-4-enyl]-N-sulfonatooxy-carbonimidoyl]sulfanyl-oxane;1-S-[(3S)-3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose;1-Thio-beta-D-glucopyranose 1-(3-hydroxy-N-(sulfooxy)-5-hexenimidate);beta-D-Glucopyranose, 1-thio-, 1-(3-hydroxy-N-(sulfooxy)-5-hexenimidate);gluconapoleiferin(1-);2-Hydroxy-4-pentenyl glucosinolate;1-Thio-β-D-glucopyranose 1-[(S)-N-(hydroxysulfonyloxy)-3-hydroxy-5-hexeneimidate];1-Thio-β-D-glucopyranose 1-[(S)-3-hydroxy-N-(hydroxysulfonyloxy)-5-hexeneimidate];1-S-[3-Hydroxy-N-(sulfooxy)hex-5-enimidoyl]-1-thiohexopyranose;C08416;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S)-3-hydroxy-N-sulfooxyhex-5-enimidothioate;19764-03-5;Gluconapoleiferin (2-Hydroxy-4-enyl-GS);Gluconapoleiferin;NS00094465;DTXSID20941527;2-hydroxypent-4-enylglucosinolate;1-S-[3-hydroxy-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-S-glucopyranose;CHEBI:79349;1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate;

标识符

InChIKey:
ZEGLQSKFSKZGRO-RELRXRRDSA-N
Inchi:
1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/t6-,7+,9+,10-,11+,12-/m0/s1
SMILES:
S(C(C[C@H](CC=C)O)=NOS(=O)(=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

b-D-吡喃葡萄糖,1-硫代-,1-[3-羟基-N-(磺酰氧基)-5-己酰胺](19764-03-5)物化性质

实验特性

  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : g/cm3

计算特性

  • 精确分子量 : 403.061
  • 氢键供体数量 : 6
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 9
  • 同位素质量 : 403.061
  • 重原子数量 : 25
  • 复杂度 : 563
  • 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 : 1
  • 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) : -1.4
  • 拓扑分子极性表面积 : 220A^2

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