3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-2.8538 -0.3036 -1.1018 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.3296 2.3503 -0.2807 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2992 2.4156 -1.0405 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6447 0.8302 -1.6767 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5435 -1.2669 -1.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 1.0361 -1.5781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 -3.0234 -1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3910 -0.9969 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -1.8621 -0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 -0.1004 -0.7963 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 -0.0189 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 -2.0978 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7710 -0.7511 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2735 -2.8151 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 -0.1728 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6345 -2.0913 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 0.6988 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 -1.1423 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -0.9647 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4892 0.7811 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 1.5586 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0113 -0.8826 2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2128 -1.3494 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 -0.0096 2.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 0.8025 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4679 0.6815 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 -0.4172 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1343 1.8943 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4099 1.6427 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0709 2.8501 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7098 2.7244 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 0.7503 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0765 0.4633 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4579 -1.6773 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 -2.8291 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 -0.0438 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -1.1835 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1243 -3.3008 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 -3.5941 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 -1.6815 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3329 1.4533 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -1.5032 3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9589 -2.2019 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6214 0.0528 3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 -0.5523 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6477 2.0154 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 1.5538 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 3.6910 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 3.4650 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
7 16 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 18 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 27 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
quinolin-2-yl-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
4.2 InChl
InChI=1S/C21H18F3N3O3S/c22-21(23,24)16-6-2-4-8-19(16)31(29,30)27-13-11-26(12-14-27)20(28)18-10-9-15-5-1-3-7-17(15)25-18/h1-10H,11-14H2
4.3 InChlKey
ZLSQGIUMIDTVML-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C(=O)C2=NC3=CC=CC=C3C=C2)S(=O)(=O)C4=CC=CC=C4C(F)(F)F
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
