3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
-2.4154 -1.4316 2.8739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0958 -2.5052 -2.4689 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 3.0483 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 2.1187 -0.2748 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 -3.2234 0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 1.8527 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2025 0.3570 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 2.6341 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 -0.4243 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 2.8462 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 2.3241 -0.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2870 -1.9193 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 0.8565 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5402 -2.6980 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -0.0575 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9786 0.4175 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 -0.9356 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0564 -1.4106 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 -1.8496 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 1.9858 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1616 2.2792 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -0.0820 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 0.2286 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9219 2.5461 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 3.6940 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6593 -0.2684 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3193 -0.0387 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 2.7858 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 3.9152 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 2.4880 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9963 2.1942 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -2.3107 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -2.0799 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 -2.3531 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3975 -3.7638 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7754 -2.5837 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 0.2864 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9619 1.1277 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5592 3.9893 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 -3.8843 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5889 -3.5393 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-amino-3,5-dichlorophenyl)-2-(hexylamino)ethanol
4.2 InChl
InChI=1S/C14H22Cl2N2O/c1-2-3-4-5-6-18-9-13(19)10-7-11(15)14(17)12(16)8-10/h7-8,13,18-19H,2-6,9,17H2,1H3
4.3 InChlKey
OIJJTCCRNKYZHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCNCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
4.5 lsomeric SMILES
-
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
