3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
0.1877 -2.5194 1.8102 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 0.0959 -2.0178 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 2.3041 1.7302 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 -0.7625 -2.1493 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3632 -2.8570 -0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 0.0156 1.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3967 -2.9881 0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2433 0.2601 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0877 1.1732 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3763 1.3456 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8013 -0.9475 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 -1.0174 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 0.4311 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 2.2469 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -2.3645 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 0.8419 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9781 3.3007 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 -2.2887 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8615 0.8825 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2900 -1.5103 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5642 0.5009 -1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0692 4.1605 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 3.7349 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 -2.0772 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4705 -1.3191 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3274 -0.5074 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 -0.1346 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7088 2.2985 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 -1.4844 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4723 -3.2463 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 1.1025 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 3.4562 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8526 1.1765 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2388 0.4406 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 5.0453 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 4.1952 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -1.7231 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3303 -0.2124 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 0.4766 -2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 18 2 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 24 3 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 22 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 25 2 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
26 27 2 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-4,6-dithiophen-2-ylpyridine-3-carbonitrile
4.2 InChl
InChI=1S/C20H12N2OS4/c21-11-14-13(17-4-1-7-24-17)10-15(18-5-2-8-25-18)22-20(14)27-12-16(23)19-6-3-9-26-19/h1-10H,12H2
4.3 InChlKey
DCCYTKKDAZEVLY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CSC(=C1)C2=CC(=NC(=C2C#N)SCC(=O)C3=CC=CS3)C4=CC=CS4
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
