3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
2.8630 -3.3758 -0.7583 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 0.3759 -1.8253 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 2.3532 2.3779 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 0.1120 3.1166 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -2.3066 1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 -4.4318 -1.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8013 -3.5903 0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 3.6856 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5024 -0.2471 0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 0.6885 0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 -1.9402 -1.1287 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 2.5092 -1.5121 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2176 -0.7258 1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 -1.1975 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4863 -1.3009 2.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4311 -1.7483 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6300 0.6877 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 -2.9035 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 1.6047 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 1.5850 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0428 2.5267 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 -4.0224 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 2.5918 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 1.6519 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 -0.8344 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 1.3904 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 2.6187 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 3.4619 -1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 0.3119 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 3.5007 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1499 -3.6287 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2271 -0.9020 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4264 1.3228 1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 0.1764 1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8496 0.0878 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4437 -1.5015 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5326 -2.0170 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5494 -0.7361 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 -1.7629 3.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 -0.5188 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1853 -0.9693 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8982 -2.5423 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3137 -2.6472 -2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 -2.0162 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1726 1.6170 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5569 -4.9274 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1801 -4.2807 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2029 0.9397 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 -1.6701 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5668 4.1802 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 4.2428 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -4.4467 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1381 -3.4009 -2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5189 -2.7472 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7845 -1.7827 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 29 1 0 0 0 0
3 33 1 0 0 0 0
4 34 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
8 27 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 17 1 0 0 0 0
10 19 2 0 0 0 0
11 25 1 0 0 0 0
11 49 1 0 0 0 0
12 20 1 0 0 0 0
12 21 2 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 45 1 0 0 0 0
21 28 1 0 0 0 0
22 31 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
24 48 1 0 0 0 0
25 29 1 0 0 0 0
25 32 2 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
26 33 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 34 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2,4,5-trifluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
4.2 InChl
InChI=1S/C22H21F3N4O4S/c1-2-9-34(31,32)28-17-11-14(23)20(24)19(21(17)25)22(30)13-3-4-15-16(10-13)27-18(12-26-15)29-5-7-33-8-6-29/h3-4,10-12,28H,2,5-9H2,1H3
4.3 InChlKey
HAYBWDINAFTFCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCS(=O)(=O)NC1=CC(=C(C(=C1F)C(=O)C2=CC3=NC(=CN=C3C=C2)N4CCOCC4)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
