3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
2.0718 1.8267 1.2924 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8291 1.2282 -0.8600 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 1.1223 2.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 3.2575 1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 0.5874 0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 -1.3708 0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -1.7997 -0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 2.8653 0.7571 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6449 1.0170 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5162 -0.3654 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5995 1.5822 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8006 -0.6032 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 0.7497 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2691 1.5908 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 -2.5831 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -2.7953 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7088 -0.2946 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 1.9523 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3336 2.5048 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 0.4971 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 -3.6700 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8336 -4.0846 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0647 -0.1324 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 2.1144 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -4.9556 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 -5.1637 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 2.3184 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0544 0.3107 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5269 1.0721 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 1.2214 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 3.1370 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 3.6057 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4211 -1.2262 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6285 2.7519 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 3.3597 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 -0.2222 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 -3.5243 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -4.2663 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 -0.9379 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 3.0413 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 -5.7873 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -6.1601 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3376 3.0261 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 -0.5436 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8688 1.0759 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 29 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
6 15 1 0 0 0 0
7 12 2 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
17 23 1 0 0 0 0
17 33 1 0 0 0 0
18 24 2 0 0 0 0
18 34 1 0 0 0 0
19 27 1 0 0 0 0
19 35 1 0 0 0 0
20 28 2 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 37 1 0 0 0 0
22 26 1 0 0 0 0
22 38 1 0 0 0 0
23 29 2 0 0 0 0
23 39 1 0 0 0 0
24 29 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 30 2 0 0 0 0
27 43 1 0 0 0 0
28 30 1 0 0 0 0
28 44 1 0 0 0 0
30 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(benzenesulfonyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxalin-2-amine
4.2 InChl
InChI=1S/C22H15FN4O2S/c23-14-10-12-15(13-11-14)27-21(24)20(30(28,29)16-6-2-1-3-7-16)19-22(27)26-18-9-5-4-8-17(18)25-19/h1-13H,24H2
4.3 InChlKey
CSFVFDHRYKBBPD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(N(C3=NC4=CC=CC=C4N=C23)C5=CC=C(C=C5)F)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
