3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.3197 -1.2925 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 1.7696 -0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 0.0492 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 -3.4715 0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 0.8206 -0.3449 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 1.6142 0.7391 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1042 -1.9238 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 -1.2459 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -2.2723 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7889 0.3484 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -0.3001 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5788 0.0354 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 0.4315 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9728 -1.5412 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 -3.2618 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0797 2.7720 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6225 -1.8469 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -0.9040 -1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 4.1638 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9038 -0.5425 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5326 1.3241 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 5.2738 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 -0.0682 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 -2.2755 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3074 -4.0893 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 2.6158 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 2.7086 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 -2.5792 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 2.0650 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 -1.1315 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2769 4.3146 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 4.2469 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9189 -0.1677 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 1.8353 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4907 0.8627 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 5.2454 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 6.2520 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 5.1769 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
2 29 1 0 0 0 0
3 13 2 0 0 0 0
4 9 2 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 15 2 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 21 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 30 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indazol-5-yl)-N-propylimidazo[1,2-b]pyridazin-6-amine
4.2 InChl
InChI=1S/C16H16N6/c1-2-7-17-15-5-6-16-18-10-14(22(16)21-15)11-3-4-13-12(8-11)9-19-20-13/h3-6,8-10H,2,7H2,1H3,(H,17,21)(H,19,20)
4.3 InChlKey
CZZCAOGIEGXMBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC1=NN2C(=NC=C2C3=CC4=C(C=C3)NN=C4)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
