3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
6.0107 -1.9971 0.0575 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4610 -1.1696 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1272 1.0531 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 1.9299 -0.4242 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 1.2585 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 -1.3738 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7737 2.6455 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2811 0.9162 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -0.3812 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 4.1258 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 2.4184 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7227 2.2697 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9273 0.2806 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -1.0523 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0597 -0.8010 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 0.5771 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4876 -2.0395 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2490 -0.4182 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 -0.8250 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 -1.1811 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8469 -1.7322 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 -1.2288 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 -1.5850 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7292 -1.6088 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6631 -0.0810 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 2.2705 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 4.6766 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 4.2768 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9186 4.5836 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6144 1.4675 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6012 2.4883 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 3.1901 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 1.3784 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 2.9239 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6866 2.7873 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 1.6109 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1853 -3.0744 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2689 -0.5323 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 -1.1720 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 -2.5471 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6294 -1.2471 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5340 -1.8815 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4124 -0.9311 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
2 43 1 0 0 0 0
3 25 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 8 2 0 0 0 0
5 13 1 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
9 15 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
4.2 InChl
InChI=1S/C19H18FN3O2/c1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18/h4-11H,1-3H3,(H,24,25)
4.3 InChlKey
JKKRYYTVQXUOKL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(C)C1=NC2=C(C=CC(=C2)C(=O)O)N=C1C3=CC=C(C=C3)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
