3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
5.2571 1.3290 -0.5415 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -2.3478 1.9373 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -1.6687 1.8735 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 -3.1272 0.4234 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 1.9627 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 -1.0036 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -0.9186 -0.8985 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 -2.3640 -0.9829 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1735 -0.4083 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0489 0.7673 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 3.1016 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0973 -0.3959 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 4.3425 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 -0.8874 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 0.6291 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -0.3542 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -0.5976 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5403 5.6033 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7582 -2.0475 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 -1.9846 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 1.1625 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6700 0.6708 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 -1.4635 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 0.8390 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 0.6391 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 3.1885 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9431 2.9839 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9876 4.4274 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6587 4.2347 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 1.0198 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 -0.7320 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6133 0.2314 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 5.7500 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 6.4790 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2131 5.5547 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 -2.5584 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 1.9612 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 -1.4814 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 19 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 22 2 0 0 0 0
16 31 1 0 0 0 0
17 23 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine
4.2 InChl
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3
4.3 InChlKey
HSMVPDGQOIQYSR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2
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
