4,8-dimethoxyfuro[2,3-b]quinolin-7-ol

• ChemBase编号: 179740
• 分子式: C13H11NO4
• 平均质量: 245.23074
• 单一同位素质量: 245.06880784
• SMILES: c12nc3c(c(c1ccc(c2OC)O)OC)cco3
• Canonical SMILES: COc1c(O)ccc2c1nc1occc1c2OC
• InChI: InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3
• InChIKey: LJKPBWHZRNQEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dimethoxyfuro[2,3-b]quinolin-7-ol
• IUPAC传统名: 4,8-dimethoxyfuro[2,3-b]quinolin-7-ol; haplopine
• 别名: 7-Hydroxy-8-methoxydictamnine; Haplopine

登记号

• CAS号: 5876-17-5
• PubChem SID: 164235650
• PubChem CID: 165368

理论计算性质

• Acid pKa: 7.841514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0365283
• LogD (pH = 7.4): 1.9057435
• Log P: 2.038578
• 摩尔折射率: 63.6803 cm^3
• 极化性: 26.300278 Å^3
• 极化表面积: 64.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 生物来源: Alkaloid from Haplophyllum robustum, Zanthoxylum cuspidatum, Monnieria trifolia and Melicope lasioneura (Rutaceae)
• 应用领域: Antiaggregant; Hypotensive; Sedative

参考文献

• Fakhrutdinova, I.M. et al., Khim. Prir. Soedin., 1965, 1, 107; Chem. Nat. Compd. (Engl. Transl.), 1965, 1, 83, (isol, struct)
• Faizutdinova, Z.S. et al., Khim. Prir. Soedin., 1967, 3, 260; Chem. Nat. Compd. (Engl. Transl.), 1967, 3, 218, (ms)
• Collins, J.F. et al., J.C.S. Perkin 1, 1973, 94-97, (synth)
• Narasimhan, N.S. et al., Tetrahedron, 1974, 30, 4153-4157, (synth, uv, ir, pmr)
• Chang, P.T.O. et al., J. Nat. Prod., 1976, 39, 134, (isol, ir, uv, ms, pmr)