3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-1.4314 -3.3226 -0.4594 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 0.5964 -2.2123 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 -0.8885 3.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2558 4.0984 0.2181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7690 2.1976 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3695 -1.9790 1.5172 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 -1.7402 -0.5778 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2899 1.0355 2.4400 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -0.9959 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 1.3734 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 -2.2409 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 0.2186 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9765 -1.0556 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 2.6719 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 1.3138 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5186 0.0994 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -0.8908 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 -2.2365 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -0.3447 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5707 -0.5551 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 -1.1422 2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -0.4826 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 2.9320 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 0.1935 -1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 0.8222 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 0.3219 1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -1.9916 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 -2.7957 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1338 0.2693 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 -1.9947 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 3.4990 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 2.6962 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2732 2.2059 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4678 0.0530 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1315 -2.4173 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5061 -1.0454 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7548 0.2162 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 1.4030 -3.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3682 4.2660 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 21 2 0 0 0 0
4 23 1 0 0 0 0
4 39 1 0 0 0 0
5 23 2 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 35 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 26 3 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 23 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 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 19 1 0 0 0 0
17 20 2 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
24 25 2 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid
4.2 InChl
InChI=1S/C18H13N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7H,8,10H2,(H,22,23)(H,20,21,24)
4.3 InChlKey
RJQYGCGMQYVVIB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)CSC2=NC(=C(C(=O)N2)C#N)C3=CC=CS3)CC(=O)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
