| 货号 (SKU) | 包装规格 | 是否现货 | 价格 | 数量 |
|---|---|---|---|---|
| B423856-1ml |
1ml |
现货  |
|
| 别名 | 3-[2-氰-3-(三氟甲基)苯氧基]苯基4,4,4-三氟-1-丁烷磺酸酯 |
|---|---|
| 英文别名 | Vaflol | 5FO5Z101GU | 3-(2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonic acid ester | BCP18330 | SCHEMBL6230794 | 3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonate | 3-[2-Cyano-3-(trifluoromethyl)phe |
| 规格或纯度 | 10mM in DMSO |
| 英文名称 | Bay 59-3074 |
| 生化机理 | 新型CB1 / CB2受体部分激动剂（人CB1和CB2受体的Ki值分别为48.3和45.5 nM）。体内口服有效CB1激动剂。在慢性神经性和炎性疼痛的大鼠模型中显示抗痛觉过敏和抗痛觉过敏特性。 |
| 储存温度 | -80℃储存 |
| 运输条件 | 超低温冰袋运输 |
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| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
| 分子类型 | 小分子 |
|---|---|
| IUPAC Name | [3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate |
| INCHI | InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2 |
| InChi Key | LWUSZIVDPJPVBW-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F |
| Isomeric SMILES | C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F |
| 分子量 | 453.35 |
| Reaxy-Rn | 10115592 |
| Reaxys-RN link address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10115592&ln= |
| 分子量 | 453.400 g/mol |
|---|---|
| XLogP3 | 5.400 |
| 氢键供体数Hydrogen Bond Donor Count | 0 |
| 氢键受体数Hydrogen Bond Acceptor Count | 11 |
| 可旋转键计数Rotatable Bond Count | 7 |
| 精确质量Exact Mass | 453.047 Da |
| 单同位素质量Monoisotopic Mass | 453.047 Da |
| 拓扑极表面积Topological Polar Surface Area | 84.800 Ų |
| 重原子数Heavy Atom Count | 30 |
| 形式电荷Formal Charge | 0 |
| 复杂度Complexity | 709.000 |
| 同位素原子数Isotope Atom Count | 0 |
| 定义的原子立体中心计数Defined Atom Stereocenter Count | 0 |
| 未定义的原子立体中心计数Undefined Atom Stereocenter Count | 0 |
| 定义的键立体中心计数Defined Bond Stereocenter Count | 0 |
| 未定义的键立体中心计数Undefined Bond Stereocenter Count | 0 |
| 所有立体化学键的总数The total count of all stereochemical bonds | 0 |
| 共价键合单元计数Covalently-Bonded Unit Count | 1 |
| Reaxy-Rn | 10115592 |
|---|---|
| Reaxys-RN link address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10115592&ln= |
| Concentration | 9-11（mmol/L） |
|---|---|
| Proton NMR spectrum | Conforms to Structure |
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