3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-2.3623 3.6430 0.4188 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 0.3200 2.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 1.0206 -2.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 0.2264 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -3.2615 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.9761 0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 2.4163 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 1.1067 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -0.6890 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8085 -0.4784 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 0.2506 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 0.5989 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3010 2.0196 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5178 -1.6478 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6419 -1.2155 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 1.4254 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3694 -2.4075 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4311 -2.1933 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3897 0.3246 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4196 1.3677 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 2.2288 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0948 -0.9776 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 2.6840 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 0.6107 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 -1.9915 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5730 -0.4034 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2773 -1.7045 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7596 -4.2492 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 2.4917 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 2.7629 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4711 -1.8123 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6898 -1.0510 -2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9944 -3.1745 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1026 -2.7984 -1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 3.3759 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 -1.2193 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 3.1375 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 1.6075 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5362 -0.1800 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0551 -2.4434 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9802 -4.3893 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6590 -4.0297 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3608 -5.1990 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 16 2 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 20 1 0 0 0 0
8 21 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
22 25 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-dioxoisoindol-2-yl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C20H15N3O4S/c1-27-13-6-4-5-12(9-13)16-11-28-20(21-16)22-17(24)10-23-18(25)14-7-2-3-8-15(14)19(23)26/h2-9,11H,10H2,1H3,(H,21,22,24)
4.3 InChlKey
OLPPQDIVHUSKKX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)C2=CSC(=N2)NC(=O)CN3C(=O)C4=CC=CC=C4C3=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
