3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.6913 2.6147 -2.7360 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.5886 -2.3558 0.8357 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1175 -3.0064 -1.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 -0.1871 2.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 1.3671 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 -1.4256 -0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 -1.0785 0.8789 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9130 0.2584 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 -0.7201 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -2.5223 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 -3.0307 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4871 -0.1093 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 -0.6284 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 0.7278 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 1.0394 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 0.5925 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 0.0735 -1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2976 0.6839 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5662 1.9781 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 2.2898 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0387 2.7592 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2783 -1.2874 2.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0095 1.9673 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9530 -1.1691 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6615 -2.6966 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 -4.1227 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0744 -1.0256 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 0.1292 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3206 0.6864 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0893 1.0467 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1800 0.1538 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 2.8980 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4802 3.7357 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3167 -1.1727 3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 -2.2408 2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6353 -1.2900 3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2752 1.2149 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 2.7383 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9382 2.4683 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 10 2 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
4.2 InChl
InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3
4.3 InChlKey
MVWNPZYLNLATCH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)N2C(SCC2=O)C3=CC(=CC=C3)Br)OC
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
