3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-3.9979 -2.0358 -1.4220 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6034 2.6388 -0.3739 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 0.9330 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1965 -2.5085 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4544 -0.2821 0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8834 0.2346 0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 0.4859 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7739 0.3275 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7745 0.4528 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 0.6690 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2557 -1.1250 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 0.6029 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5598 0.7859 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 0.8190 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6552 0.2577 -2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5797 1.1159 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 1.1992 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1169 0.6547 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7358 -1.2377 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2774 -0.1944 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 1.9287 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3264 -1.4311 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3726 0.2508 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4706 -2.2229 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5170 -0.5410 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5660 -1.7778 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3432 0.9635 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0284 0.7266 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8650 0.6948 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 -1.7327 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0688 -1.5527 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 0.5768 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5021 0.9597 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 0.5077 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9690 -0.7857 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 0.9115 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 0.2542 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2891 2.0351 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 2.4682 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3562 1.2086 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5256 -3.1897 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3693 -0.1953 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4568 -2.3944 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1613 -2.5634 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 19 2 0 0 0 0
6 17 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 29 1 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 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
3-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenyl]propanoic acid
4.2 InChl
InChI=1S/C20H18ClNO3S/c1-13-10-15(8-6-14(13)7-9-20(23)24)25-11-19-22-18(12-26-19)16-4-2-3-5-17(16)21/h2-6,8,10,12H,7,9,11H2,1H3,(H,23,24)
4.3 InChlKey
PNGZPTUFKSLWEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)OCC2=NC(=CS2)C3=CC=CC=C3Cl)CCC(=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
