3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
3.2501 -2.6799 2.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 -0.6341 0.2613 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 1.8128 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0940 0.5727 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3851 4.0260 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7258 -2.6040 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -1.9017 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8724 -2.3599 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2380 -2.9304 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9711 -3.5985 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 -2.5995 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 0.5416 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2231 3.0158 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7878 2.0943 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 1.7853 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 2.9672 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8319 1.1005 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 3.4607 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7823 1.1474 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8908 0.0926 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7915 0.1863 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 -0.8685 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8505 -0.8216 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8852 -1.8052 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4499 -1.7750 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 -1.5525 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 -2.8878 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 -3.9494 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0561 -0.6674 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5489 -3.7785 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 -3.4579 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 -4.5019 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 -2.8441 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -1.7106 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 -3.4336 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3238 1.6985 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2034 3.8858 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 -3.3482 2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 4.0714 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 1.9242 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1627 0.0416 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 0.2358 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9330 -1.6476 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 38 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
5 18 1 0 0 0 0
6 24 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[6-[(1-hydroxy-3-methylbutan-2-yl)amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
4.2 InChl
InChI=1S/C18H19N5O/c1-12(2)15(11-24)21-17-7-8-18-20-10-16(23(18)22-17)14-5-3-13(9-19)4-6-14/h3-8,10,12,15,24H,11H2,1-2H3,(H,21,22)
4.3 InChlKey
CQZVJEKKNHOFNB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(CO)NC1=NN2C(=NC=C2C3=CC=C(C=C3)C#N)C=C1
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
