3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-1.7396 0.2846 -0.6614 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 0.3869 0.0129 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 -2.2302 0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 2.3948 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7267 0.3875 -1.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1404 -0.9789 0.7918 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 1.6018 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6714 0.1047 0.5023 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 -0.7017 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8048 0.6830 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 -1.0809 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4815 1.2091 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 0.1814 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 -1.4923 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 1.3501 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0245 -0.8381 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 0.5694 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1261 0.3995 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -2.2308 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 -0.7112 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 1.0711 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7577 -2.5741 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0460 2.4318 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9131 -1.4205 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0557 1.0519 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4399 -0.5270 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6344 0.4838 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3981 1.2567 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 -2.5529 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 -2.1725 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -2.9647 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 13 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(dimethoxyphosphorylsulfanylmethyl)isoindole-1,3-dione
4.2 InChl
InChI=1S/C11H12NO5PS/c1-16-18(15,17-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
4.3 InChlKey
BEMXOWRVWRNPPL-UHFFFAOYSA-N
4.4 Canonical SMILES
COP(=O)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
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
