6-hydroxy-5-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid

• ChemBase编号: 160807
• 分子式: C17H11NO8
• 平均质量: 357.27114
• 单一同位素质量: 357.04846632
• SMILES: c1cc(c(c2c1c1c(c(c2)[N+](=O)[O-])c(cc2c1OCO2)C(=O)O)O)OC
• Canonical SMILES: COc1ccc2c(c1O)cc(c1c2c2OCOc2cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C17H11NO8/c1-24-11-3-2-7-8(15(11)19)4-10(18(22)23)13-9(17(20)21)5-12-16(14(7)13)26-6-25-12/h2-5,19H,6H2,1H3,(H,20,21)
• InChIKey: ZRCMNWRTDNPVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-5-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid
• IUPAC传统名: 6-hydroxy-5-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylic acid
• 别名: 8-Hydroxy-9-methoxy-6-nitrophenanthro[4,3-d]-1,3-dioxole-5-carboxylic Acid; Aristolochic Acid E

登记号

• CAS号: 107259-48-3
• PubChem SID: 162254942
• PubChem CID: 147113

理论计算性质

• Acid pKa: 3.3241491
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.55127007
• LogD (pH = 7.4): -0.7531192
• Log P: 2.7117634
• 摩尔折射率: 87.7503 cm^3
• 极化性: 35.179745 Å^3
• 极化表面积: 131.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A771320

Α new natural product was isolated from Aristolochia contorta bunge. The other components were identified as allantoin, aristolochic acid A, magnoflorine, β-sitosterol, and daucosterol.