3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
2.9053 -2.5407 1.4469 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 -0.5503 1.9500 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -1.4131 0.0138 F 0 0 0 0 0 0 0 0 0 0 0 0
8.6445 -1.1183 -0.6940 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9755 -2.0733 1.1348 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4540 -2.9353 -0.7922 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6996 -1.6186 -2.2515 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8923 2.8070 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 0.1628 -0.9233 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9633 0.5510 1.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 1.9143 -1.5122 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0087 1.1969 -1.3871 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 3.5429 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 1.1297 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 0.5649 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 1.8492 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 2.7758 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 1.3434 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9671 -0.7053 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2713 2.9919 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 1.3641 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 2.3370 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 2.9673 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3177 -0.9427 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1402 -1.4592 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1490 1.0812 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1721 -0.1438 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 2.2373 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3220 0.3275 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 -1.2915 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2221 -1.1409 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5721 -1.7483 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4478 -1.8501 -1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0072 -1.3915 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4586 -2.8098 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0182 -2.3512 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2439 -3.0602 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6814 4.5412 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 3.7220 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 1.7347 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6887 3.7415 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 2.5048 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 3.6652 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1515 -2.4505 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1707 2.0694 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 2.3586 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2291 0.7467 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8596 -0.8585 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6342 -3.3619 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6298 -2.5466 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0309 -3.8075 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 32 1 0 0 0 0
5 32 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 27 2 0 0 0 0
10 18 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 21 2 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
19 25 1 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 28 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
24 32 1 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 31 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
34 48 1 0 0 0 0
35 37 1 0 0 0 0
35 49 1 0 0 0 0
36 37 2 0 0 0 0
36 50 1 0 0 0 0
37 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)imidazo[4,5-c]pyridine
4.2 InChl
InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
4.3 InChlKey
XBEQSQDCBSKCHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NC3=CN(C=CC3=N2)CC4=NN=C(C=C4)C5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)F
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
