3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-4.9882 1.1883 2.5336 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 -0.4333 -2.6134 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 -0.0774 -1.9105 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 -1.2050 2.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4365 1.9225 -0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 -0.8189 0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 1.0446 -1.0735 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 0.7222 -2.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3386 1.2666 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0407 2.5254 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1439 1.3289 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 0.6118 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8704 2.3854 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1898 -0.5729 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7271 0.0002 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5568 -1.8996 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -3.1796 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2337 -1.6499 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 1.0915 -2.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4606 0.3213 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 1.0443 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 -4.2290 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 -2.6994 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2598 0.4556 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 1.3069 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2419 0.7239 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7854 0.0163 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 1.4762 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 -3.9889 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 1.1762 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6643 0.1460 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 3.4379 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 2.6021 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9932 3.3448 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8629 1.9817 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 -3.3758 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0936 -0.6511 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 1.9518 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6020 1.0133 -3.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3795 -5.2330 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7215 -2.5122 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -0.5485 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 2.0391 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9883 -4.8058 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 0.2339 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8151 1.5139 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0750 0.9325 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6993 -0.8042 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3186 0.0746 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 14 2 0 0 0 0
5 25 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 45 1 0 0 0 0
9 21 1 0 0 0 0
9 26 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 2 0 0 0 0
22 40 1 0 0 0 0
23 29 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
27 42 1 0 0 0 0
28 30 2 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
4.2 InChl
InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)
4.3 InChlKey
WRKPZSMRWPJJDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5)SCC4
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
