3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-6.4639 0.0832 -1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0610 -1.5081 1.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 -0.5779 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -2.2329 0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 0.0707 -0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 0.1383 1.1271 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 -0.4846 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 0.8769 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2819 -0.4528 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2871 0.4706 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 -0.6290 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 -0.0614 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 -1.3265 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7792 -0.1911 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 -1.4562 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 -0.8884 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -1.0209 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1621 0.0168 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -1.9458 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9643 1.4482 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3366 -2.7737 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 2.0250 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 2.2526 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6053 -0.7387 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5546 -2.2199 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 3.4062 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2989 3.6340 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 4.2107 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9578 -0.1252 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4044 1.0636 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5641 1.7444 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7680 0.0456 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6898 -1.3997 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7050 1.2767 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1122 -0.0524 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8661 -2.4648 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7594 -1.4431 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6352 0.4803 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -1.7812 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.2512 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 -2.0029 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 -3.8508 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1640 1.4162 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0445 1.8220 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4665 -2.8019 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 3.8554 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 4.2603 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 5.2861 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9864 -0.0709 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4044 0.5572 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
2 37 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 19 2 0 0 0 0
5 24 2 0 0 0 0
6 29 1 0 0 0 0
6 49 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 25 2 0 0 0 0
21 42 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(1-aminocyclobutyl)phenyl]-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide
4.2 InChl
InChI=1S/C23H21N5O/c24-22(29)18-11-12-19-26-20(21(28(19)27-18)16-5-2-1-3-6-16)15-7-9-17(10-8-15)23(25)13-4-14-23/h1-3,5-12H,4,13-14,25H2,(H2,24,29)
4.3 InChlKey
JBGYKRAZYDNCNV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C1)(C2=CC=C(C=C2)C3=C(N4C(=N3)C=CC(=N4)C(=O)N)C5=CC=CC=C5)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
