3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
2.5376 -2.9424 -0.2259 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8553 2.2639 0.7540 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 0.5728 -2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3023 0.5834 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 -0.6977 0.5379 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 0.8810 -0.6687 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9449 0.1702 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 -0.0972 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 0.4617 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1608 -1.6093 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6746 0.3942 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 1.4264 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 -0.8776 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1364 -1.2642 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 1.0400 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -0.3053 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0355 1.9675 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7130 0.3796 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 -0.9045 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0685 0.1519 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 1.5929 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0205 -2.1070 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1536 -1.8977 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2730 -2.0264 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7571 1.4773 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4135 -0.0823 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9479 0.1684 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 2.4738 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 -1.6263 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 0.8092 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 -1.6737 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 -0.0010 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
3 6 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-amino-3,5-dichlorophenyl)-2-(propan-2-ylamino)ethanol
4.2 InChl
InChI=1S/C11H16Cl2N2O/c1-6(2)15-5-10(16)7-3-8(12)11(14)9(13)4-7/h3-4,6,10,15-16H,5,14H2,1-2H3
4.3 InChlKey
JXUDZCJTCKCTQK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCC(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
