InChIKey | AIXQQSTVOSFSMO-RBOXIYTFSA-N |
Inchi | 1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1 |
SMILES | O1C2=C(C([H])=C([H])C3C([H])([H])N([H])C([H])([H])C([H])([H])[C@]4(C([H])=C([H])[C@@]([H])(C([H])([H])[C@]14[H])O[H])C2=3)OC([H])([H])[H] |
LogP | 1.83690 |
PSA | 50.72000 |
折射率 | 1.642 |
沸点 | 457.923°C at 760 mmHg |
熔点 | 142-145°C |
闪点 | 230.744°C |
密度 | 1.309 |
精确分子量 | 273.13600 |
氢键供体数量 | 2 |
氢键受体数量 | 4 |
可旋转化学键数量 | 1 |
同位素质量 | 273.13649347 g/mol |
重原子数量 | 20 |
复杂度 | 413 |
同位素原子数量 | 0 |
确定原子立构中心数量 | 3 |
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) | 1.4 |
拓扑分子极性表面积 | 50.7 |
分子量 | 273.33 |
1.
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T. Kametani,C. Seino,K. Yamaki,S. Shibuya,K. Fukumoto,K. Kigasawa,F. Satoh,M. Hiiragi,T. Hayasaka J. Chem. Soc. C 1971 1043
2.
Amaryllidaceae, Sceletium, imidazole, oxazole, thiazole, peptide and miscellaneous alkaloids
John R. Lewis Nat. Prod. Rep. 2001 18 95
3.
The biosynthesis of plant alkaloids and nitrogenous microbial metabolites
Richard B. Herbert Nat. Prod. Rep. 2001 18 50
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Amaryllidaceae and Sceletium alkaloids
J. R. Lewis Nat. Prod. Rep. 1992 9 183
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Amaryllidacae alkaloids
John R. Lewis Nat. Prod. Rep. 1997 14 303
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Amaryllidacae alkaloids
John R. Lewis Nat. Prod. Rep. 1997 14 303