3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
6.1793 -3.1013 -0.0877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 0.3730 0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 2.6813 0.0606 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9927 -3.1541 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 -1.6684 1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 0.5205 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1465 1.5476 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 -0.8880 -0.5858 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0528 0.9432 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 2.1034 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6295 -0.3005 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9368 0.2196 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4089 1.2164 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4300 1.2547 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1425 1.8010 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 1.8393 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7960 1.8455 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4500 -0.7346 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 -1.6816 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0160 -0.6606 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 2.3518 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 -2.5538 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8253 -2.0412 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 -1.9133 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4655 -1.2360 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 0.9755 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9204 1.0572 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 2.0130 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 2.0830 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4236 -0.4402 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5858 -1.6678 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1528 0.0482 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -2.0971 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0278 -0.2571 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2712 3.4156 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 -3.6256 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2895 -3.8118 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 24 1 0 0 0 0
4 37 1 0 0 0 0
5 24 2 0 0 0 0
6 11 2 0 0 0 0
6 17 1 0 0 0 0
7 12 2 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid
4.2 InChl
InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1
4.3 InChlKey
ABOOPXYCKNFDNJ-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C(=O)O)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
4.5 lsomeric SMILES
C[C@H](C(=O)O)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
