| InChIKey | KWVISVAMQJWJSZ-DWJZITEYSA-N |
| Inchi | 1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19-,20-,21+,22-,23+,24+,25-,26+,27+/m0/s1 |
| SMILES | O1[C@]2(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])N2[H])[C@]([H])(C([H])([H])[H])[C@]2([H])[C@@]1([H])C([H])([H])[C@@]1([H])[C@@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])O[H] |
| LogP | 5.61570 |
| PSA | 41.49000 |
| 折射率 | 1.6400 (estimate) |
| 沸点 | 537.9℃/760mmHg |
| 熔点 | 200-202° |
| 溶解度 | DMSO: soluble0.5mg/mL, clear (warmed) |
| 颜色与性状 | Powder |
| 酸度系数(pKa) | pKb 6.30(at 25℃) |
| 比旋光度 | D25 -98° (c = 0.14 in methanol); D -113° (CHCl3) |
| 光学活性 | [α]/D -88 to -98°, c = 0.2 in methanol |
| 密度 | 1.0159 (rough estimate) |
| 精确分子量 | 413.32900 |
| 氢键供体数量 | 2 |
| 氢键受体数量 | 3 |
| 可旋转化学键数量 | 0 |
| 同位素质量 | 413.329379614 g/mol |
| 重原子数量 | 30 |
| 复杂度 | 749 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 11 |
| 不确定原子立构中心数量 | 0 |
| 确定化学键立构中心数量 | 0 |
| 不确定化学键立构中心数量 | 0 |
| 共价键单元数量 | 1 |
| 疏水参数计算参考值（XlogP） | 5.4 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 41.5 |
| 分子量 | 413.6 |
| EINECS | 204-774-2 |
| MDL | MFCD00669699 |
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Non-edible parts of Solanum stramoniifolium Jacq. – a new potent source of bioactive extracts rich in phenolic compounds for functional foods
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Non-edible parts of Solanum stramoniifolium Jacq. – a new potent source of bioactive extracts rich in phenolic compounds for functional foods
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物理化学性质
产品用途
应用领域
上下游产品信息
化学品安全说明书(MSDS)
储运特性
茄胺的质谱图
