3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.5005 4.1280 -1.3454 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 1.4035 2.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 0.9757 0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 4.7115 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 0.1479 0.6713 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 2.7470 0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 -4.0010 -0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 -0.4625 -0.6817 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4071 -0.6683 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 -1.2264 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5814 -0.3614 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2469 -0.2685 1.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 -1.7149 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 0.9935 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0338 1.4257 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0008 -1.7447 -1.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5203 -2.8589 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0813 2.3287 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2297 -2.9014 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 -3.9924 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 2.0134 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0208 3.9149 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 2.6914 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4010 2.2244 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 1.0054 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 0.5468 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7470 -0.6807 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 -1.6689 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1309 -0.8547 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -2.8312 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6859 -2.0168 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8568 -3.0051 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 0.2753 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7586 0.3103 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3155 -1.3022 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4415 -1.2225 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2816 -2.2682 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3420 -0.7693 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 0.6457 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9767 -1.2370 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3485 0.4269 2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 0.5467 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 1.9602 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -0.8792 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -2.9166 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 1.8098 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 3.2223 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3157 -2.9479 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 -4.9185 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0557 2.7687 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 0.4368 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8051 1.1002 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 -1.5945 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7924 -0.0946 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8277 -3.6039 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7634 -2.1525 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2889 -3.9106 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 14 2 0 0 0 0
3 21 2 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 32 2 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E)-3-[3-oxo-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C25H25N3O3S/c29-23(27-16-5-4-12-21(27)20-11-7-15-26-18-20)14-17-28-24(30)22(32-25(28)31)13-6-10-19-8-2-1-3-9-19/h1-3,6-11,13,15,18,21H,4-5,12,14,16-17H2/b10-6+,22-13+/t21-/m0/s1
4.3 InChlKey
OIWRLAIBPZVXIZ-JROAWJKBSA-N
4.4 Canonical SMILES
C1CCN([C@@H](C1)C2=CN=CC=C2)C(=O)CCN3C(=O)/C(=C\C=C\C4=CC=CC=C4)/SC3=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
