3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
4.1945 -0.4075 2.3618 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8802 0.1443 0.6921 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 -3.1464 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 -0.2147 -1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 -0.7056 0.6394 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.5086 -0.8645 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7186 -0.3502 0.6661 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 0.4640 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 -1.9290 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5869 -0.6656 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9309 0.3899 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 -2.0452 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1194 1.7484 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 1.5367 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -0.3790 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 2.8994 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 2.7934 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9342 -0.1148 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1479 -0.1139 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 0.1180 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3232 0.1250 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 0.3569 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 0.3604 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 -2.8016 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 -1.9875 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5035 0.0612 2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -1.6423 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4906 -0.8994 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1201 1.8958 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7104 1.4578 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 3.8783 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7537 3.6865 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8157 -0.5135 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9685 0.1362 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0032 0.5407 -3.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 0.5485 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 12 2 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,3-dichlorophenyl)-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetamide
4.2 InChl
InChI=1S/C16H13Cl2N3O2/c17-10-4-3-6-12(16(10)18)20-15(23)9-21-8-14(22)19-11-5-1-2-7-13(11)21/h1-7H,8-9H2,(H,19,22)(H,20,23)
4.3 InChlKey
NNTVITOGWCJGPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=O)NC2=CC=CC=C2N1CC(=O)NC3=C(C(=CC=C3)Cl)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
