3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
7.1773 -0.0615 -0.2826 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8079 -1.0210 -1.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3619 0.7041 -0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 -1.7231 0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 0.6107 0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -0.0821 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 -0.3204 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 0.5181 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2534 -0.7110 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 0.9405 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 -0.8739 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 0.3796 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 1.1713 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -0.6431 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 -1.5169 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 1.5445 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -0.8683 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9207 1.3768 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4727 0.1652 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9524 -0.0740 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3236 0.4846 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 1.5661 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 -1.6726 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 1.9712 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 -1.2955 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -2.3566 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 2.5002 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0695 -1.8202 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 1.3743 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5489 2.1994 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3495 1.5508 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0699 -0.0341 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5647 0.3439 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 2 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(6-chloroquinoxalin-2-yl)phenyl]acetamide
4.2 InChl
InChI=1S/C16H12ClN3O/c1-10(21)19-13-5-2-11(3-6-13)16-9-18-15-8-12(17)4-7-14(15)20-16/h2-9H,1H3,(H,19,21)
4.3 InChlKey
ZQXMPDVGBWOTBY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)C2=CN=C3C=C(C=CC3=N2)Cl
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
