3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
-4.0356 -0.1887 0.1822 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 -0.4268 2.1588 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9477 -0.1149 0.2348 P 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 0.7720 -0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 0.6843 -0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 -1.4226 -0.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 -1.4439 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6577 1.0285 0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4970 -0.4081 -1.4482 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 0.0964 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 0.5492 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -0.9760 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8440 1.3959 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0608 -0.7488 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 1.6229 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 2.0464 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 -2.4658 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 -1.9968 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5207 2.2451 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 -1.6074 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 2.6362 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7572 -1.3560 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 0.3341 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3576 2.4052 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5618 2.1499 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 2.6464 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 -3.0943 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 -3.0760 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8818 -2.0552 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 11 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-dimethoxyphosphinothioyloxybenzenesulfonamide
4.2 InChl
InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)
4.3 InChlKey
BSBSDQUZDZXGFN-UHFFFAOYSA-N
4.4 Canonical SMILES
COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N
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
