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
-4.6545 2.0277 2.4667 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 -0.2395 -2.5284 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7783 -0.2884 -1.8996 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 -0.5157 2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3066 -2.9811 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 2.1286 -0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -0.3633 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2060 1.4714 -1.1161 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 0.7099 -2.1137 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 1.2939 -0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 3.1667 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 1.9002 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 1.2738 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 3.1981 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 0.0346 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 0.3746 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4891 -1.5104 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 -2.7844 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 -1.3229 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 1.1782 -2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1478 -3.8887 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -2.4271 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 -3.7101 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 0.1405 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 0.9970 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1901 1.4079 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 0.6744 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5468 0.2355 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0064 -0.2527 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5195 1.4756 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8148 1.0885 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9284 -0.1656 1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7264 -4.3268 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2782 3.2229 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 4.0290 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4700 2.8556 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4924 4.2029 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 -0.3290 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3361 0.9808 -3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4368 2.0807 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4621 -4.9140 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7444 -2.2875 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8586 -4.5691 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 -0.9178 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 0.1426 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 2.1426 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 1.4668 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6558 0.5497 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1755 -1.1634 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0307 -0.2032 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7947 -4.2961 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -4.7759 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6225 -4.9316 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 15 2 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 26 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 16 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 45 1 0 0 0 0
10 25 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 26 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 44 1 0 0 0 0
30 31 2 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 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-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
4.2 InChl
InChI=1S/C23H20N4O3S3/c1-13-7-8-14-18(11-13)33-22(24-14)26-19(28)12-32-23-25-15-9-10-31-20(15)21(29)27(23)16-5-3-4-6-17(16)30-2/h3-8,11H,9-10,12H2,1-2H3,(H,24,26,28)
4.3 InChlKey
RHUJMHOIQBDFQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5OC)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
