3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
9.3815 -1.6109 -0.0396 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 -0.2385 0.0208 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 1.5880 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 -3.2725 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8648 -1.8134 -0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 2.2687 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4598 -0.0770 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8020 -2.9276 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5300 -2.2884 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4639 -1.1062 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 1.1378 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7813 -0.6676 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 -0.2267 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 2.1064 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0434 1.5834 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1044 0.6733 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 2.6435 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4747 -2.5687 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6492 -1.8446 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 1.3277 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 3.4812 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 1.2620 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8807 2.4733 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8515 -0.4375 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 3.8300 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 -1.0103 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 0.4319 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2601 -1.6565 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1437 0.0822 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6103 -2.0062 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5521 -1.1370 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3873 -0.6084 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2837 2.6441 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1325 1.0156 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4300 4.1618 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 3.3986 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1222 -3.8896 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 4.8268 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5176 1.3670 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5766 -2.3395 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8640 0.7657 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9143 -2.9540 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5864 -2.6901 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 22 2 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 26 2 0 0 0 0
9 43 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 32 1 0 0 0 0
14 21 2 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 23 1 0 0 0 0
17 25 2 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 25 1 0 0 0 0
21 35 1 0 0 0 0
23 36 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 38 1 0 0 0 0
27 29 1 0 0 0 0
27 39 1 0 0 0 0
28 30 2 0 0 0 0
28 40 1 0 0 0 0
29 31 2 0 0 0 0
29 41 1 0 0 0 0
30 31 1 0 0 0 0
30 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[5-[(Z)-[3-(4-bromophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C22H12BrN3O4S/c23-12-2-4-13(5-3-12)26-21(29)18(31-22(26)24)10-14-6-8-17(30-14)11-1-7-15-16(9-11)20(28)25-19(15)27/h1-10,24H,(H,25,27,28)/b18-10-,24-22?
4.3 InChlKey
ULBOWKXOFOTCMU-NLDKGBHCSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1N2C(=O)C(=CC3=CC=C(O3)C4=CC5=C(C=C4)C(=O)NC5=O)SC2=N)Br
4.5 lsomeric SMILES
C1=CC(=CC=C1N2C(=O)/C(=C/C3=CC=C(O3)C4=CC5=C(C=C4)C(=O)NC5=O)/SC2=N)Br
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
