3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 1 0 0 0 0 0999 V2000
-2.3339 -0.8631 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 0.2230 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 -0.5129 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 -0.0824 0.2725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5913 1.3842 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2925 0.1207 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 -0.2694 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -0.3342 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -1.5995 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 -0.2868 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 1.5996 -1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 2.0501 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 1.6303 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1619 0.6979 -0.6344 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6069 -0.9171 -1.1282 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9906 0.5438 -1.9332 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8822 -0.1046 2.0815 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8915 -1.3365 1.2904 H 1 0 0 0 0 0 0 0 0 0 0 0
2.5298 0.2796 1.6445 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1267 -0.6089 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
M ISO 6 14 2 15 2 16 2 17 2 18 2 19 2
4. 国际命名与标识
4.1 IUPAC Name
1-[bis(trideuteriomethyl)amino]propan-2-ol
4.2 InChl
InChI=1S/C5H13NO/c1-5(7)4-6(2)3/h5,7H,4H2,1-3H3/i2D3,3D3
4.3 InChlKey
NCXUNZWLEYGQAH-XERRXZQWSA-N
4.4 Canonical SMILES
CC(CN(C)C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC(C)O)C([2H])([2H])[2H]
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病