3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
1.3318 3.1293 0.2393 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9082 -1.9027 0.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5439 0.4633 -1.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3812 -2.2879 1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0274 3.0704 0.6588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 1.4334 -0.8678 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 0.5373 0.7798 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 -0.4542 -1.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 0.9025 0.8927 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 -2.3484 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5846 0.1465 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 -0.3761 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 1.6209 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 2.3957 -1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0194 -1.7437 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 2.8026 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 0.0843 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 2.2882 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -1.3027 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3657 0.6778 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 -1.6894 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 -0.1156 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 -2.0961 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2542 -1.5025 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -3.3254 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5576 -0.4075 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 2.7094 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 3.2465 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 1.9450 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 3.7475 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 2.1142 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3291 0.3978 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5503 1.7425 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -3.3181 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4854 -2.3330 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -3.1781 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -2.1766 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 -3.7962 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -3.6722 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1157 -3.6378 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3970 0.2211 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9347 -1.0765 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2175 -0.9537 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 21 2 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 34 1 0 0 0 0
11 12 2 0 0 0 0
12 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,5-dimethoxyphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
4.2 InChl
InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23)
4.3 InChlKey
DZWYTOFWLBKXJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)NC=N2)N=C1SCC(=O)NC3=C(C=CC(=C3)OC)OC
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
