3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
-1.2115 -3.1218 2.6215 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 -0.0150 -2.0929 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0113 -0.1620 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 1.5779 -2.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 -0.0903 0.5421 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 -2.0869 -0.7953 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 -0.5439 -2.2677 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0854 -1.3352 -1.5068 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 -4.1591 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2282 -2.7031 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9285 -2.1137 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9660 -4.4698 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -0.6923 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0800 -0.8281 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 1.2707 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6479 1.5974 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3717 2.2654 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2452 -0.2728 -3.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0669 2.9188 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 3.5870 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1382 3.9136 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0360 0.3754 -2.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 0.2115 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2326 -0.2984 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9325 0.4409 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7418 1.2525 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 1.0011 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 -1.0525 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0254 -0.3492 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0827 1.4524 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2687 -0.1278 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3258 1.6738 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4188 0.8836 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3738 -4.4127 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7967 -4.7591 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1959 -5.4417 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 -4.4686 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 0.8328 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3160 2.0299 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 0.2131 -4.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 -1.3398 -3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 3.1724 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 4.3620 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 4.9424 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 -1.5150 -2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9681 2.2770 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 1.8569 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 -1.9282 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9609 -1.1296 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2534 2.0733 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1215 -0.7388 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4421 2.4572 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3868 1.0560 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 13 2 0 0 0 0
4 22 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 45 1 0 0 0 0
8 24 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
24 27 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-phenylpyridin-2-yl)acetamide
4.2 InChl
InChI=1S/C25H20N4O2S2/c30-22(28-21-12-11-18(15-26-21)17-7-3-1-4-8-17)16-33-25-27-20-13-14-32-23(20)24(31)29(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,28,30)
4.3 InChlKey
QESQGTFWEQMCMH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CSC2=C1N=C(N(C2=O)C3=CC=CC=C3)SCC(=O)NC4=NC=C(C=C4)C5=CC=CC=C5
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
