(2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 72923
• 分子式: C15H22O9
• 平均质量: 346.32978
• 单一同位素质量: 346.12638228
• SMILES: O1C=C[C@@H]2[C@H]([C@@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(=C[C@H]2O)CO
• Canonical SMILES: OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1
• InChIKey: RJWJHRPNHPHBRN-FKVJWERZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: aucubin
• 别名: 桃叶珊瑚苷（杜仲甙）; Aucubin; Aucubin

登记号

• CAS号: 479-98-1
• EC号: 207-540-8
• MDL号: MFCD00136026
• Beilstein号: 50340
• PubChem SID: 162037843; 24879481
• PubChem CID: 91458

理论计算性质

• Acid pKa: 12.20414
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -3.18187
• LogD (pH = 7.4): -3.1818767
• Log P: -3.18187
• 摩尔折射率: 79.1768 cm^3
• 极化性: 31.762482 Å^3
• 极化表面积: 149.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (HPLC)
• 级别: analytical standard
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C15H22O9

详细说明

Selleck Chemicals - S2267

Research Area: Infection
Biological Activity:
Azomycin(2-Nitroimidazole) is an antimicrobial antibiotic produced by a strain of Nocardia mesenterica.It has been reported to be active against aerobic Gram-positive and Gram-negative bacteria. It was found that the antibiotic was also active against a variety of anaerobic bacteria. [1]

参考文献

• ]Shoji JH et al. J Antibiot (Tokyo). 1989 Oct;42(10):1513-4.