3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
4.0890 2.1416 -1.6608 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 1.0881 2.7087 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7359 -2.5622 -2.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8219 -0.9615 -1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 2.4724 -1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 -0.3790 -1.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 0.3799 0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 2.1036 0.7017 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 1.2281 0.2641 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -1.9303 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 -3.3226 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 -0.8974 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 -1.6763 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9380 0.5784 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 -3.5685 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 -1.0365 2.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 0.2345 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 0.6457 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 3.1050 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 0.2454 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -0.1785 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 1.5030 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 2.5323 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7375 0.4869 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6479 -0.5697 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -0.1565 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 -0.5806 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9850 -0.9250 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 -4.0493 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 -3.5346 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5487 -2.8726 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 -4.5853 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 -3.4619 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 -0.1267 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7147 -1.2562 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1164 -1.8140 2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -0.1035 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0024 4.1410 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 3.1122 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 0.5772 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 -0.2008 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 0.0539 3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 2.2141 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4945 -0.1200 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 -0.9024 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9002 -1.6160 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2193 0.0960 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8260 -1.2692 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 23 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 43 1 0 0 0 0
9 18 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 24 2 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 27 2 0 0 0 0
21 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
4.2 InChl
InChI=1S/C19H20N4O3S2/c1-4-14-11(2)20-18(23-17(14)25)28-10-16(24)22-19-21-15(9-27-19)12-5-7-13(26-3)8-6-12/h5-9H,4,10H2,1-3H3,(H,20,23,25)(H,21,22,24)
4.3 InChlKey
QSIYTNYMBWYHAA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(N=C(NC1=O)SCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC)C
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
