(2S,6'R)-7-chloro-4-(13C,2H3)methoxy-2',6-dimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

• ChemBase编号: 169779
• 分子式: C17H17ClO6
• 平均质量: 353.75893484
• 单一同位素质量: 353.07472078
• SMILES: c1c(c(c2c(c1O[13CH3])C(=O)[C@]1(O2)[C@@H](CC(=O)C=C1OC)C)Cl)OC
• Canonical SMILES: COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(O[13CH3])cc(c1Cl)OC)C
• InChI: InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1/i2+1
• InChIKey: DDUHZTYCFQRHIY-YTYVCTAOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6'R)-7-chloro-4-(^1^3C,^2H₃)methoxy-2',6-dimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
• IUPAC传统名: (2S,6'R)-7-chloro-4-(^1^3C,^2H₃)methoxy-2',6-dimethoxy-6'-methylspiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
• 别名: (1'S,6'R)-7-Chloro-2',6-dimethoxy-4-(methoxy-d3)-6'-methyl-spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione; Amudane-13C,d3; Fulcin-13C,d3; Grisovin-13C,d3; Spirofulvin-13C,d3; Sporostatin-13C,d3; Xuanjing-13C,d3; Griseofulvin-13C,d3

登记号

• PubChem SID: 162263911
• PubChem CID: 71317161

理论计算性质

• Acid pKa: 17.688671
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1721375
• LogD (pH = 7.4): 2.1721375
• Log P: 2.1721375
• 摩尔折射率: 87.8459 cm^3
• 极化性: 33.759495 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 204-211°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G787502

Lalelled Griseofulvin (G787500). It is an antifungal drug. It is used both in animal and in humans, to treat rigworm infections of the skin and nails. It is derived from the mold Penicillium griseofulvum.

参考文献

• Oxford, et al.: Biochem. J., 33, 240 (1939)
• Townley, E.R., et al.: Anal. Profiles Drug Subs., 8, 219 (1939)