7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one

• ChemBase编号: 112417
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: COc1c(OC)c2c(CC(=O)c3cc4c(OCO4)cc3CCN(C)C2)cc1
• Canonical SMILES: COc1c(OC)ccc2c1CN(C)CCc1c(C(=O)C2)cc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3
• InChIKey: HYBRYAPKQCZIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^{4,9}.0^{16,20}]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one; 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^4,^9.0^1^6,^2^0]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
• IUPAC传统名: β-allocryptopine; 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0^4,^9.0^1^6,^2^0]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
• 别名: ALLOCRYPTOPINE; Alpha-Fagarine; Gamma-Homochelidonine; Beta-Homochelidonine; Allocryptopine; 3,4-dimethoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-g]benzo[c]azecin-14(15H)-one

登记号

• CAS号: 485-91-6; 24240-04-8
• PubChem SID: 162098280
• PubChem CID: 98570

理论计算性质

• Acid pKa: 15.98228
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5328574
• LogD (pH = 7.4): 2.652647
• Log P: 2.6544094
• 摩尔折射率: 101.7283 cm^3
• 极化性: 39.244293 Å^3
• 极化表面积: 57.23 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

药理学性质

• 生物活性机理: Potassium outward current inducer

产品相关信息

• 纯度: 98.0
• 生物来源: Alkaloid from a wide variety of genera in the Fumariaceae ( Corydalis, Dactylicapnos ), Papaveraceae ( Argemone, Bocconia, Eschscholtzia, Glaucium, Hunnemannia, Hylomecon, Macleaya, Meconopsis, Papaver, Sanguinaria,
• 应用领域: Antiarrhythmic; Antihypertensive agent; Cardiac inhibitor; Muscle relaxant; Respiratory stimulant

详细说明

MP Biomedicals - 05223801

MP Biomedicals Rare Chemical collection

参考文献

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