3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 27 0 1 0 0 0 0 0999 V2000
3.0956 -0.0983 0.5194 S 0 0 1 0 0 0 0 0 0 0 0 0
-0.9144 -0.3896 -1.2407 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 0.0594 -1.1898 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7205 -0.0079 -0.1830 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 -1.0753 1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 1.3474 0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 1.3725 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 -0.3805 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 -0.1339 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 -0.4862 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 -0.3586 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -2.4557 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 2.6067 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 0.2952 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -1.4157 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -0.8120 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3404 0.8901 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3020 -1.5113 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 0.1919 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9676 0.6622 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 -1.0330 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5913 -0.6090 -0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6533 -3.0213 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 -2.7838 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 -2.6482 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7808 2.5221 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 3.2887 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 3.0116 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylsulfinylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C6H15O3PS3/c1-4-13(7)6-5-12-10(11,8-2)9-3/h4-6H2,1-3H3
4.3 InChlKey
UILALIJMTSYZSE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)CCSP(=S)(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
