3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-5.7566 2.6177 -2.1341 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -3.3877 2.9799 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 -2.9421 0.1992 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8056 0.4705 -1.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 1.9022 0.5944 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 3.1603 0.1313 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 3.6962 0.6281 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 3.4183 1.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 -1.6732 1.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1173 -0.2322 -1.5907 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6669 -4.6415 -0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2883 1.0068 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 0.7395 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6360 1.5646 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 -0.1354 -1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7937 0.6600 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9494 -0.3492 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0694 1.5980 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 -0.4854 -3.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3273 2.7523 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 3.0382 2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 2.5035 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 1.1388 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3354 0.2032 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7559 2.9381 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3471 0.6373 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 -1.1761 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5366 2.0078 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9364 -2.0747 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9005 -1.5553 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -1.9970 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -2.4752 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 -1.8400 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 -3.4913 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3188 -2.7965 1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 -2.1611 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -2.6394 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 0.0661 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 1.6902 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 0.2640 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 1.6603 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 2.5747 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4197 -1.1400 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5333 -0.2302 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7303 1.1315 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 -0.3044 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8735 0.1354 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9179 -1.3450 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9469 0.6370 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2811 -1.1820 -3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9134 0.4817 -3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0068 -0.8855 -3.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 2.2337 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 3.8996 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 4.4060 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 0.7760 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 4.0040 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 -1.8105 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5573 -2.1977 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4736 -2.5969 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -1.4699 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5739 -2.0463 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 35 1 0 0 0 0
3 37 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 55 1 0 0 0 0
9 27 1 0 0 0 0
9 31 1 0 0 0 0
9 58 1 0 0 0 0
10 26 2 0 0 0 0
10 30 1 0 0 0 0
11 34 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 2 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 34 1 0 0 0 0
30 59 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
32 60 1 0 0 0 0
33 36 2 0 0 0 0
33 61 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]methylamino]quinoline-3-carbonitrile
4.2 InChl
InChI=1S/C26H25Cl2FN8/c1-2-36-7-5-20(6-8-36)37-15-19(34-35-37)14-31-18-9-21-25(33-17-3-4-24(29)22(27)10-17)16(12-30)13-32-26(21)23(28)11-18/h3-4,9-11,13,15,20,31H,2,5-8,14H2,1H3,(H,32,33)
4.3 InChlKey
PHNZIIMWDVXPGG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1CCC(CC1)N2C=C(N=N2)CNC3=CC4=C(C(=CN=C4C(=C3)Cl)C#N)NC5=CC(=C(C=C5)F)Cl
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
