3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
1.9464 1.6216 0.0931 S 0 0 1 0 0 0 0 0 0 0 0 0
-1.7937 -0.6154 -0.3877 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6511 0.0371 0.3395 P 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 1.5693 1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 -0.6650 1.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 1.4161 -0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 -1.0149 -0.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 0.1938 1.8374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5007 -1.6069 -0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 0.7999 -0.6423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7803 0.3218 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6185 0.6780 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6315 1.6887 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 -0.5510 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6706 -2.9873 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2131 1.4691 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7247 -2.3547 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2050 0.6872 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 0.2163 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 -0.6228 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 0.7822 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9486 1.6278 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4874 2.6610 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5142 1.2160 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8559 1.8709 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -1.4187 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 -3.5956 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -3.2894 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 -3.1137 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 2.3984 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7981 0.6253 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 1.4617 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 -2.3820 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 -2.8887 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 -2.8438 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
5 14 2 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-dimethoxyphosphorylsulfanylethylsulfinyl)-N-methylpropanamide
4.2 InChl
InChI=1S/C8H18NO5PS2/c1-7(8(10)9-2)17(12)6-5-16-15(11,13-3)14-4/h7H,5-6H2,1-4H3,(H,9,10)
4.3 InChlKey
DOAIKHBMDHDGSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)NC)S(=O)CCSP(=O)(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
