3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
-3.0106 3.9023 -0.8802 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 2.4595 -1.9380 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 2.6576 0.2591 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4926 1.7089 -0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -1.9652 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -0.7328 0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -4.1139 -0.7451 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 3.1051 0.6751 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -2.3265 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1254 -3.0823 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -1.4368 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -0.6408 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -3.6514 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -2.9399 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1029 -1.7603 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 -0.2806 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 -1.7322 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 0.6597 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 0.5803 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 -0.8712 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 0.2849 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2301 0.6898 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 1.8509 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8091 1.9269 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 3.0361 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 2.6717 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 -4.3008 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0931 -3.7844 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6412 -0.0513 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1596 -1.6264 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4783 -2.6273 2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 -1.1004 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 0.9521 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8185 -0.2021 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 1.8755 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8391 2.0050 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 3.9926 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 12 2 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 24 2 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-pyridin-4-yl-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
4.2 InChl
InChI=1S/C18H11F3N4O/c19-18(20,21)26-14-3-1-2-13(10-14)16-11-23-17-5-4-15(24-25(16)17)12-6-8-22-9-7-12/h1-11H
4.3 InChlKey
SFBZOJORTROAIE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C2=CN=C3N2N=C(C=C3)C4=CC=NC=C4
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
