3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-8.4296 0.0668 1.8521 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.1848 2.0957 2.0531 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1303 1.6357 2.5965 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3161 -2.3010 -0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8285 2.7831 -1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 -1.2850 -0.2317 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 0.1271 0.4537 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2449 1.8862 0.1475 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7579 0.1810 0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5956 1.1012 -0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4969 2.5429 -1.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2306 2.5453 -0.5585 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 -2.3815 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -1.2212 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 -2.3754 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4094 -1.2602 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5459 -2.3900 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 -2.3602 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9187 -0.3707 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 -0.1014 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5078 0.4678 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 0.1055 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9159 -3.4239 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 -1.2766 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4068 1.3201 -2.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1991 1.8307 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8151 1.4599 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3145 -1.1621 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5174 1.6818 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 -3.4040 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 -1.2566 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 -2.3202 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9417 -1.0247 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6696 1.6889 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4899 2.4315 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4629 2.5837 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0877 1.3802 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 -3.3161 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4592 -1.2701 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 -0.2556 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -1.4866 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -3.2472 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 -0.3871 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 -2.1496 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8613 -3.3322 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0028 -2.3908 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6707 -0.8179 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 -0.2646 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6963 0.5256 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2149 -0.2953 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8312 -0.6778 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7198 -0.1189 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 2.0172 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7087 1.3986 -3.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4310 -4.2754 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -0.4403 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4791 2.6254 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6129 2.0453 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6568 1.3940 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1375 2.2335 1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9040 -1.9391 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1587 -1.5314 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 -4.2351 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 -0.4082 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3682 -0.2981 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 -0.6753 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3633 3.0945 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0230 3.1879 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7531 1.6003 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 37 1 0 0 0 0
3 37 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 35 2 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 19 2 0 0 0 0
10 29 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 29 2 0 0 0 0
12 34 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 30 1 0 0 0 0
23 55 1 0 0 0 0
24 31 2 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 33 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]ethyl]piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
4.3 InChlKey
JMEYDSHPKCSIJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5C(F)(F)F)CC4
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
