3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-3.5679 0.8946 -0.9137 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 -0.1880 1.8270 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4296 -1.4082 -0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 3.0622 -0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 -2.7796 0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 0.5717 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 1.4980 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0578 0.9229 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1093 -0.6236 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 -0.5780 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 -0.4299 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 2.7372 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 2.1704 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6267 -0.8051 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 -0.9656 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 -0.0800 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 -1.1539 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 -0.2682 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 -1.5697 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8490 -1.0071 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7678 -1.4735 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 3.4779 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4048 2.5138 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -1.2503 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 0.3399 2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2770 -1.5761 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7062 0.0057 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 -0.9088 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6143 -0.2595 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2649 -2.0034 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 -2.9834 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 -3.5046 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 19 2 0 0 0 0
4 12 1 0 0 0 0
4 13 2 0 0 0 0
5 19 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 19 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-methylphenyl)sulfanylthieno[2,3-c]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C15H12N2OS2/c1-9-2-4-10(5-3-9)19-13-7-17-8-14-11(13)6-12(20-14)15(16)18/h2-8H,1H3,(H2,16,18)
4.3 InChlKey
QQGWEXFLMJGCAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)SC2=C3C=C(SC3=CN=C2)C(=O)N
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
