3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-3.9681 -1.8149 -1.6904 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 2.6683 -0.0295 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 0.9833 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7010 0.2763 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9031 -2.4451 1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1352 -0.7282 -0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 0.1646 0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 0.5940 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 0.8091 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 0.4524 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 0.7724 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 1.0088 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 0.6450 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9507 1.1435 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 0.6674 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2246 -0.2034 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 0.4890 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 0.5574 -2.3892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 1.9779 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 -1.3412 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3128 0.1415 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4322 -2.1339 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4605 -0.6512 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5203 -1.7888 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1200 -0.9243 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 -1.3200 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0068 0.8837 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 1.8485 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4005 0.0646 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5752 0.6904 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 0.3888 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 0.6926 -3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 -0.4074 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 1.3581 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 2.5700 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2883 1.0206 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4960 -3.0235 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3073 -0.3834 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4140 -2.4059 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 -0.7431 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4274 -1.7463 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7921 -2.7259 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 25 1 0 0 0 0
5 26 1 0 0 0 0
5 42 1 0 0 0 0
6 26 2 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 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 35 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
4.2 InChl
InChI=1S/C19H16ClNO4S/c1-12-8-13(6-7-17(12)25-10-19(22)23)24-9-18-21-16(11-26-18)14-4-2-3-5-15(14)20/h2-8,11H,9-10H2,1H3,(H,22,23)
4.3 InChlKey
FONSSTYHKIFEBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OCC2=NC(=CS2)C3=CC=CC=C3Cl)OCC(=O)O
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
