3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
6.4946 -3.5047 0.3803 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 1.0751 0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 2.6172 -0.6195 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 -1.7388 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 0.5300 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 0.4783 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 1.1233 -0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 -0.3044 0.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2830 1.4556 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2000 -0.8547 2.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2482 2.2296 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4028 2.0309 1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 1.2705 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0392 -0.4215 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 2.4209 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 1.6605 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 -0.4268 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 -0.1002 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 1.6964 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9364 -1.7041 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 -1.0630 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 2.0143 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4087 -1.9949 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9450 -2.6601 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 -2.3383 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6008 -3.4912 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 -0.8776 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 -1.9209 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3598 -0.7141 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 -0.3265 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 2.1774 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 0.8328 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 2.8696 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 1.5180 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -1.9697 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 -0.8093 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 2.9901 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3251 -1.5357 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1736 -1.5670 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 -3.6467 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4211 -3.7234 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6863 -3.9669 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8184 -3.9362 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 14 2 0 0 0 0
6 17 2 0 0 0 0
6 19 1 0 0 0 0
7 18 2 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 25 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 26 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
4.2 InChl
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3
4.3 InChlKey
OSUHJPCHFDQAIT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=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
