3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
6.1254 0.5420 0.5653 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5832 -0.9767 0.8665 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4110 -0.6090 -1.1495 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0488 0.9697 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3673 0.3911 -0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9816 -0.6045 0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3153 -1.5697 0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8979 0.3795 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -0.3046 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 1.5177 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 0.9661 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3385 -0.4863 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 -0.1118 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 -1.6896 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -1.0456 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4415 1.1850 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -0.6825 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 1.5483 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7375 0.6144 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0338 -0.0336 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4210 2.3198 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0901 1.1539 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1539 1.9606 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2795 1.7586 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8555 0.1970 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 1.4013 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 1.3739 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9191 -1.0228 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8780 -1.3641 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -2.6404 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -2.0584 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2740 1.9325 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 -1.4277 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 2.5593 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]propan-2-amine
4.2 InChl
InChI=1S/C13H14F3N3O/c1-12(2,17)11-18-7-10(19-11)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,17H2,1-2H3,(H,18,19)
4.3 InChlKey
AGORGFNWYAUYSU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=NC=C(N1)C2=CC=C(C=C2)OC(F)(F)F)N
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
