[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{3,5-dihydroxy-4-[3-(4-nitrophenyl)propanoyl]phenoxy}oxan-2-yl]methyl acetate

• ChemBase编号: 178211
• 分子式: C29H31NO15
• 平均质量: 633.55414
• 单一同位素质量: 633.1693693
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1cc(c(c(c1)O)C(=O)CCc1ccc(cc1)[N+](=O)[O-])O)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H31NO15/c1-14(31)40-13-24-26(41-15(2)32)27(42-16(3)33)28(43-17(4)34)29(45-24)44-20-11-22(36)25(23(37)12-20)21(35)10-7-18-5-8-19(9-6-18)30(38)39/h5-6,8-9,11-12,24,26-29,36-37H,7,10,13H2,1-4H3/t24-,26-,27+,28-,29-/m1/s1
• InChIKey: SGHSVHIGFLBYAX-KRZJEZTLSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{3,5-dihydroxy-4-[3-(4-nitrophenyl)propanoyl]phenoxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{3,5-dihydroxy-4-[3-(4-nitrophenyl)propanoyl]phenoxy}oxan-2-yl]methyl acetate
• 别名: 1-[2,6-Dihydroxy-4-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]phenyl]-3-(4-nitrophenyl)-1-propanone; 4'-O-(β-D-2'',3'',4'',6''-Tetraacetyl-glucopyranosyl)-4-nitrophloretin

登记号

• CAS号: 82628-87-3
• PubChem SID: 164234121
• PubChem CID: 71752390

理论计算性质

• Acid pKa: 9.832949
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 3.6355035
• LogD (pH = 7.4): 3.6339364
• Log P: 3.6355236
• 摩尔折射率: 147.8015 cm^3
• 极化性: 58.45237 Å^3
• 极化表面积: 227.01 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid
• 熔点: 183-185°C