3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
1.5723 -4.2757 -0.0016 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 -4.3260 -2.0776 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4147 -3.5861 -0.5525 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2021 4.0257 -1.5181 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5397 1.3336 0.5047 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 -2.8299 2.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -0.6567 -1.5866 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6745 -1.9946 -1.5214 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 -0.7575 -0.5564 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 0.0530 0.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3631 -1.9577 2.3693 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6903 2.3829 3.3230 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 0.0073 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 -0.9638 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 -0.0716 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 -2.1760 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8436 0.4660 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 1.4798 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 0.2758 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 0.3362 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 -3.5459 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 1.2377 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 1.0855 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 1.8047 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1904 -0.3757 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 -0.7894 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0594 2.3277 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4325 -0.8540 1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7580 2.0417 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9732 2.3018 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 0.1214 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3199 1.4602 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9684 3.2687 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3193 3.1254 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9866 -1.9438 2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 1.9694 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 0.6964 -2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6362 -0.8445 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 -1.5866 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7558 1.8895 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 1.9442 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 1.8124 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9720 2.4716 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 -1.4233 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 -1.5376 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 2.4675 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8214 1.9520 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2710 3.3476 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1928 -0.5474 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6248 4.1079 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9739 -1.2415 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7999 -2.6928 2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 34 1 0 0 0 0
5 20 2 0 0 0 0
6 35 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 16 2 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 39 1 0 0 0 0
10 23 1 0 0 0 0
10 28 2 0 0 0 0
11 35 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 36 3 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 1 0 0 0 0
17 24 2 0 0 0 0
17 25 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 26 2 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
24 43 1 0 0 0 0
25 31 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 33 2 0 0 0 0
27 46 1 0 0 0 0
28 35 1 0 0 0 0
29 34 2 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
32 36 1 0 0 0 0
33 34 1 0 0 0 0
33 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
4.2 InChl
InChI=1S/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)
4.3 InChlKey
BKLJDIJJOOQUFG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=NN1CC2=CC=C(C=C2)C#N)C(F)(F)F)NC(=O)C3=CC(=NC4=C3C=CC(=C4)F)C(=O)N
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
