3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
0.5257 1.8321 0.9809 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 -0.8217 1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 -0.2054 2.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3965 -2.6869 -0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0984 0.1445 -0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 -0.5728 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9448 0.8667 0.3925 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9621 -0.5364 0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0690 0.4191 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 0.6505 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 1.5080 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 -0.1408 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 -1.8335 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 1.0594 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 2.1558 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 1.9334 -2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 0.5680 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 -1.5047 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7524 -0.1094 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2962 -1.3269 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 -2.8147 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5116 1.4157 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 -0.0650 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7739 -2.5301 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7159 -1.6622 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -2.3349 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0995 0.8931 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 2.8433 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 2.4470 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -2.0928 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3766 -2.7470 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 -3.8036 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 -2.0645 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 1.5427 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 2.2243 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6025 1.4637 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 18 2 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methyl-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3
4.3 InChlKey
RRKHIAYNPVQKEF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1
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
