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
1.2134 3.3432 -0.1815 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.3866 0.7007 1.9045 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1330 -0.6879 0.0032 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9947 0.3845 0.3752 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5665 -1.1567 -0.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -1.7566 0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6653 -1.5359 -2.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2853 0.2854 -0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 1.1053 0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6772 0.1122 -0.3093 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6722 -0.3224 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 0.9193 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2655 -0.9430 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 -0.3440 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2824 2.0100 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1984 -0.5168 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 0.5740 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1016 1.8373 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 0.0570 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0894 -0.1418 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 -2.1082 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9643 0.9394 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 -1.4074 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3302 0.7549 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9460 -1.5919 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8210 -0.5107 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8651 2.1579 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2320 1.0475 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 -1.3795 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6368 -0.1424 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.7424 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 -1.2050 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 2.9939 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -0.8599 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 0.8518 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9721 -1.8473 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5938 1.9306 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9081 -2.2569 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3063 -1.4245 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 -2.0961 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9873 -3.1207 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0117 1.5965 -0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3285 -2.5771 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 13 1 0 0 0 0
5 36 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C18H17BrFNO4S/c1-24-15-7-11(17-21-14(9-26-17)18(22)23)6-13(19)16(15)25-8-10-2-4-12(20)5-3-10/h2-7,14,17,21H,8-9H2,1H3,(H,22,23)
4.3 InChlKey
KCRARGMEDRLYKU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=CC(=C1)C2NC(CS2)C(=O)O)Br)OCC3=CC=C(C=C3)F
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
