(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 155155
• 分子式: C18H25NO13
• 平均质量: 463.39
• 单一同位素质量: 463.13258987
• SMILES: c1cc(ccc1[N+](=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+/m1/s1
• InChIKey: IAYJZWFYUSNIPN-KFRZSCGFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: p-Nitrophenyl β-D-cellobioside; 4-Nitrophenyl β-D-cellobioside; 4-Nitrophenyl 4-O-β-D-Glucopyranosyl-β-D-glucopyranoside; p-Nitrophenyl β-D-Cellobioside

登记号

• CAS号: 3482-57-3
• MDL号: MFCD00069845
• Beilstein号: 100234
• PubChem SID: 162249293; 24897749
• PubChem CID: 165125

理论计算性质

• Acid pKa: 11.934123
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -2.4292393
• LogD (pH = 7.4): -2.4292517
• Log P: -2.429239
• 摩尔折射率: 99.9213 cm^3
• 极化性: 40.460228 Å^3
• 极化表面积: 224.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: >230°C (dec.)

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (TLC)
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C18H25NO13