3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-5.8669 1.3740 1.4445 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 -3.2970 -1.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5895 0.3237 -1.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1375 3.0223 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 0.6633 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6049 1.4489 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 -1.0387 0.6305 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 -3.0470 -0.4793 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3754 1.7587 -1.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5228 0.9554 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7500 0.2881 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6828 1.9287 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9006 1.2861 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 0.1623 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 0.9411 -0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 -0.7752 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2707 0.4563 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -1.3167 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -1.4772 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 -0.6414 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 -1.1344 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6999 -2.6394 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 -2.3216 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8111 -0.4080 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 0.4754 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4256 0.8131 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2421 2.1994 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8908 0.0176 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8315 1.3976 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 0.2783 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1422 -0.7228 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2281 2.0456 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2999 2.9197 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5236 2.2573 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6066 0.9293 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3588 2.1252 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 1.9092 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 1.0510 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 -2.4422 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 0.3136 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -2.7783 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -3.9348 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9585 -0.6226 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 2.1199 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 27 1 0 0 0 0
2 22 2 0 0 0 0
3 26 2 0 0 0 0
4 27 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 14 2 0 0 0 0
7 19 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 41 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E)-5-[[6-oxo-5-(6-piperazin-1-ylpyridin-3-yl)-1H-pyridin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C18H17N5O3S/c24-16-13(7-11(9-21-16)8-14-17(25)22-18(26)27-14)12-1-2-15(20-10-12)23-5-3-19-4-6-23/h1-2,7-10,19H,3-6H2,(H,21,24)(H,22,25,26)/b14-8+
4.3 InChlKey
YHUKWWWCNSTFHL-RIYZIHGNSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=NC=C(C=C2)C3=CC(=CNC3=O)C=C4C(=O)NC(=O)S4
4.5 lsomeric SMILES
C1CN(CCN1)C2=NC=C(C=C2)C3=CC(=CNC3=O)/C=C/4\C(=O)NC(=O)S4
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
