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
-0.5601 -2.8470 -0.2394 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 0.0428 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2469 0.6909 0.1248 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 0.9030 0.0601 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 -1.6779 -0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 0.8649 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 0.0385 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 0.5573 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 -0.2435 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -0.1663 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6830 0.4474 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -1.4384 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0530 0.6848 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -0.6222 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 1.7548 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9445 -0.8108 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 1.5550 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8242 0.2667 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6117 0.6647 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 1.9268 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 1.0094 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7384 -0.7280 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0216 1.2569 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 -0.4556 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 -1.2819 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 -0.1427 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1848 0.5828 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9019 -0.5631 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1335 1.1681 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 2.7708 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 -1.8163 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 2.4031 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8966 0.0973 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 2 0 0 0 0
4 13 1 0 0 0 0
5 12 2 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-3-(4-methylpiperazin-1-yl)quinoxaline
4.2 InChl
InChI=1S/C13H15ClN4/c1-17-6-8-18(9-7-17)13-12(14)15-10-4-2-3-5-11(10)16-13/h2-5H,6-9H2,1H3
4.3 InChlKey
FFXVTQDGTKEXHF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3N=C2Cl
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
