3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
1.6208 -2.6609 1.0858 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -2.9074 -0.6590 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 -4.6586 0.1887 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -3.1073 -0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 1.6500 -0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 2.9593 1.2542 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 1.1213 -0.1266 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 1.3540 0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5445 1.4837 -1.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 1.6802 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0619 0.6410 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7405 2.9498 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 0.3974 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 2.6295 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 1.9927 1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8037 1.3932 -1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0850 2.6204 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 3.7298 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 2.0581 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1647 3.4144 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 -0.1130 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4259 -1.3625 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3001 0.1369 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1754 -1.6342 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -2.2987 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5363 -2.8422 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 -3.5068 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1478 -3.7786 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7760 -3.3414 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 1.2628 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -0.3034 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5631 0.9786 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 3.4555 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 3.6596 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8513 -0.3082 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6339 -0.0804 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 2.2622 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3126 3.5623 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5831 2.4164 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 1.0785 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3316 2.3190 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3898 0.9674 -2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5571 0.7009 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 3.9382 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 4.7570 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 4.1873 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0132 -0.5811 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -0.9154 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0110 -2.1034 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 -4.2363 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 -4.7263 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 17 2 0 0 0 0
9 19 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
4.2 InChl
InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
4.3 InChlKey
MHXGEROHKGDZGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)CNC2=NN3C(=NC=C3C4=CC(=CC=C4)OC(F)(F)F)C=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
