5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 154731
• 分子式: C27H30O15
• 平均质量: 594.5181
• 单一同位素质量: 594.15847026
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(cc1)O)O)O)O)O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
• InChIKey: RTATXGUCZHCSNG-QHWHWDPRSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one
• 别名: 3,4′,5,7-Tetrahydroxyflavone 3-rhamnoglucoside; Nicotiflorin; Kaempferol 3-O-β -rutinoside; Kaempferol 3-rutinoside; Nicotiflorin

登记号

• CAS号: 17650-84-9
• MDL号: MFCD03427292
• PubChem SID: 162248869
• PubChem CID: 5318767

理论计算性质

• Acid pKa: 6.372348
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -0.619655
• LogD (pH = 7.4): -1.72132
• Log P: -0.5651957
• 摩尔折射率: 138.1642 cm^3
• 极化性: 54.612293 Å^3
• 极化表面积: 245.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 22-24/25
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC); 98.0
• Empirical Formula (Hill Notation): C27H30O15

详细说明

Sigma Aldrich - 90242

General description
Kaempferol 3-O-β -rutinoside is a bitter tasting flavonol glycoside that was isolated from flowers of a Clematis cultivar. 1