19041-10-2 (b-D-吡喃葡萄糖,1-硫代-,1-[N-(磺酰氧基)-5-己烯酰胺],b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-5-hexenimidate])

CAS号:
19041-10-2
中文名称:
b-D-吡喃葡萄糖,1-硫代-,1-[N-(磺酰氧基)-5-己烯酰胺]
英文名称:
b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-5-hexenimidate]
分子式:
C12H21NO9S2
分子量:
387.426441907883
植物源:

b-D-吡喃葡萄糖,1-硫代-,1-[N-(磺酰氧基)-5-己烯酰胺](19041-10-2)名称与标识符

名称

英文别名:
b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)-5-hexenimidate];(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-pent-4-enyl-N -sulfonatooxy-carbonimidoyl)sulfanyl-oxane;1-S-[(1E)-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose;4-PENTENYLGLUCOSINOLATE;glucobrassicanapin(1-);1-S-[1-(Sulfooxyimino)-5-hexenyl]-1-thio-β-D-glucopyranose;N-(Sulfooxy)-S-(β-D-glucopyranosyl)-5-hexenimidothioic acid;1-Thio-β-D-glucopyranose 1-[N-(hydroxysulfonyloxy)-5-hexeneimidate];N-(Hydroxysulfonyloxy)-5-hexenimidothioic acid β-D-glucopyranosyl ester;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] N-sulfooxyhex-5-enimidothioate;N-sulfoxyhex-5-enimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester;C08403;19041-10-2;Glucobrassicanapin;1-S-[N-(Sulfooxy)hex-5-enimidoyl]-1-thiohexopyranose;DTXSID50940604;NS00094464;Glucobrassicanapin (Pent-4-enyl-GS);4-Pentenyl glucosinolate;1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-5-hexenimidate], 9CI;beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-5-hexenimidate);(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-pent-4-enyl-N -sulfonatooxy-carbonimidoyl)s;[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate;CHEBI:79318;Glucobrassicanapin , HPLC Grade;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhex-5-enimidothioate;1-S-[(1Z)-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose;4-Pentenylglucosinolate potassiumsalt;pent-4-enylglucosinolate;

标识符

InChIKey:
XMJFVIGTHMOGNZ-URYVQPGZSA-N
Inchi:
1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1
SMILES:
S(C(CCCC=C)=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-[N-(磺酰氧基)-5-己烯酰胺](19041-10-2)物化性质

实验特性

  • 沸点 : °Cat760mmHg
  • 闪点 : °C

计算特性

  • 精确分子量 : 387.066
  • 氢键供体数量 : 5
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 9
  • 同位素质量 : 387.066
  • 重原子数量 : 24
  • 复杂度 : 533
  • 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 : 200A^2

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