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
-6.0133 -3.8519 0.1148 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 1.4194 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 2.8025 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9769 -1.9120 0.2467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 -0.4729 -1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1105 0.5265 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 1.0813 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0299 0.2117 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3608 1.7612 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 0.5582 1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 2.4556 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 1.8987 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 1.9737 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 -0.7391 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3364 2.2487 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 2.3235 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 -0.4693 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 -0.1883 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 1.7894 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5928 -1.7965 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 -1.2450 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 2.0630 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6024 -2.8955 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5088 -2.8466 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8677 -2.5697 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8965 -4.1269 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1442 -0.2914 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5710 1.2957 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2870 -0.3257 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9185 1.0024 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 1.7339 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 1.8799 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1852 2.3559 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 2.4912 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 -2.0276 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 -1.0266 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 3.0739 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 -3.1571 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 -2.4904 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1447 -3.8698 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 -4.9010 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5526 -3.8772 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 -4.5331 0.6734 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 (2R)-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/t12-/m1/s1
4.3 InChlKey
OSUHJPCHFDQAIT-GFCCVEGCSA-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
CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
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
