3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
-1.1061 1.8496 -0.1925 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 0.6323 -0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7721 3.9186 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 -2.8737 -0.4503 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 -0.9433 0.7546 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 -2.5029 0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 1.4337 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0673 2.2802 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 0.7989 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 2.8777 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 3.5538 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 0.4569 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -0.5472 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1673 -1.1500 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 1.5468 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 2.6575 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 -0.8393 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 1.4860 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3313 -0.3968 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 0.9473 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 -1.9132 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 -2.5030 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7183 -1.2591 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2776 -3.0689 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 -2.2526 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -4.1892 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2447 2.0730 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.6729 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 4.2294 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -1.1355 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 2.5984 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2103 3.4410 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3649 1.2954 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 1.5546 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2312 -2.0730 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 -3.1235 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3804 -0.7263 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2903 -4.1133 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2705 -2.6397 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0555 -4.9294 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9600 -4.2864 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 -4.3129 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 12 2 0 0 0 0
3 10 2 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 19 1 0 0 0 0
5 25 2 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 19 2 0 0 0 0
14 22 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[6-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl]quinoline
4.2 InChl
InChI=1S/C20H16N6/c1-25-13-16(11-23-25)19-6-7-20-22-12-17(26(20)24-19)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,11-13H,10H2,1H3
4.3 InChlKey
RNCNPRCUHHDYPC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=NN3C(=NC=C3CC4=CC5=C(C=C4)N=CC=C5)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
