(2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H,4aH,6H-benzo[c]chromen-6-one

• ChemBase编号: 131969
• 分子式: C15H16O6
• 平均质量: 292.28394
• 单一同位素质量: 292.09468823
• SMILES: C[C@@]12C[C@H]([C@@H](C=C1c1cc(cc(c1C(=O)O2)O)OC)O)O
• Canonical SMILES: COc1cc(O)c2c(c1)C1=C[C@@H](O)[C@@H](C[C@]1(OC2=O)C)O
• InChI: InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m1/s1
• InChIKey: MMHTXEATDNFMMY-IXPVHAAZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H,4aH,6H-benzo[c]chromen-6-one
• IUPAC传统名: (2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H-benzo[c]chromen-6-one
• 别名: Altenuene from Alternaria sp.; (2R,3R,4aR)-2,3,4,4a-Tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-6H-dibenzo[b,d]pyran-6-one; (-)-Altenuene

登记号

• CAS号: 29752-43-0; 889101-41-1
• MDL号: MFCD00133067
• PubChem SID: 24890865; 162226246
• PubChem CID: 11645000

理论计算性质

• Acid pKa: 9.499075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0034201
• LogD (pH = 7.4): 1.000049
• Log P: 1.0034633
• 摩尔折射率: 74.2948 cm^3
• 极化性: 28.615278 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: HP8758000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 61-26/27/28
• 安全公开号: 36/37/39-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330-H360
• GHS警示性声明: P201-P260-P264-P280-P284-P302 + P350
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: 2-8°C

详细说明

Toronto Research Chemicals - A575740

(-)-Altenuene is a toxin isolated from the fungus Alternaria tenuis. (-)-Altenuene is structurally related to Alternariol (A575760).

参考文献

• Pero, W.R. et al.: Biochim. Biophys. Acta, 230, 170 (1971)
• Altemoller, M. et al.: J. Nat. Prod., 72, 1288 (1971)