3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
-1.2562 1.0063 -2.3515 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 -0.8329 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 1.8357 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0251 -1.8814 -1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7368 1.8436 2.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 -2.0957 0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7971 -0.3052 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0480 -0.5340 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -2.4427 0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0684 -0.2938 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2518 -0.0667 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5087 -1.5940 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -1.1655 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9825 0.8215 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -2.6243 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5145 -0.9898 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 1.2802 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -4.0442 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1395 1.4759 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7165 1.2348 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8851 -1.8814 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 2.5434 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6076 2.3024 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7646 2.9567 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 3.1604 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6838 -0.6619 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 3.6030 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 -2.1506 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4885 -0.4998 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 -0.1430 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 -1.8868 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -4.3260 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -4.7251 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 -4.1951 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 0.7373 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1654 3.0645 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 2.6242 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 3.7879 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 3.1626 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 3.8403 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 -1.5448 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 0.2401 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 2.9193 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 3.5867 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7159 4.6137 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6632 -3.1472 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0379 -1.3867 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 -2.1181 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3461 -0.1956 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 28 1 0 0 0 0
5 17 2 0 0 0 0
6 21 2 0 0 0 0
7 29 1 0 0 0 0
7 49 1 0 0 0 0
8 29 2 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 27 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 29 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methylpyridin-2-yl]methoxy]acetic acid
4.2 InChl
InChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24)
4.3 InChlKey
WYLSEDHKQJBUIA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C(=C(N=C1COCC(=O)O)C)C(=O)OC)C2=CC=CC=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
