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
5.5202 -2.4348 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 2.5315 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1098 0.2385 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -0.2594 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 1.7486 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5262 0.2236 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 -0.9790 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -0.5632 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 1.0417 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 1.4368 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 0.4536 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6081 -0.9689 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2447 1.3437 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 -2.2753 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 1.4470 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 0.2442 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -1.8939 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 2.0315 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1451 0.1020 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 -2.2352 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5460 -1.2329 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -0.6710 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7315 2.4107 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -3.1735 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8241 -2.3540 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 -2.3319 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1277 2.3908 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3832 0.2696 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 -2.6903 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 3.0873 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9079 0.8781 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 -3.2789 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6020 -1.4851 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 11 1 0 0 0 0
5 18 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 17 2 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
10 15 2 0 0 0 0
10 23 1 0 0 0 0
11 19 2 0 0 0 0
12 16 2 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 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-(3-chloro-2-methylphenyl)quinoxaline-2-carboxamide
4.2 InChl
InChI=1S/C16H12ClN3O/c1-10-11(17)5-4-8-12(10)20-16(21)15-9-18-13-6-2-3-7-14(13)19-15/h2-9H,1H3,(H,20,21)
4.3 InChlKey
SCIBFCFFUQXLCN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1Cl)NC(=O)C2=NC3=CC=CC=C3N=C2
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
