3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 0 0 0 0 0 0999 V2000
0.2297 2.7213 0.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -2.3502 1.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4997 1.2750 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 0.1768 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 3.3662 0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 2.5684 0.7505 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 1.9633 -0.9803 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 2.5772 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 2.9895 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1218 1.2307 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 1.3156 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 2.4495 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4205 -0.9455 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 1.0268 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4273 0.0857 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7451 -2.2216 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8010 -1.0540 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 0.2312 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0529 -0.1842 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1474 3.4165 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 -1.1781 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1340 -0.9704 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 3.1261 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 -3.3850 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -2.2557 -1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 -4.5825 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1898 -3.4532 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4785 -4.6166 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -3.3228 1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 2.4532 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 4.0649 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 0.0737 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3026 -2.0054 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 0.3770 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0606 -0.3656 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 4.3732 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 -1.6949 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9854 3.8445 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 -3.3959 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -1.3631 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -5.4869 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5281 -3.4799 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -5.5484 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 -4.1909 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 -3.6673 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 -2.9581 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 11 2 0 0 0 0
7 14 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
4.2 InChl
InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
4.3 InChlKey
HEAIZQNMNCHNFD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=NC=CC(=C2C=C1)OCC3=NN=C4N3N=C(C=C4)C5=CC=CC=C5
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
