3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-5.5621 -0.1572 -0.0461 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 0.5118 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8178 -0.8339 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7654 -0.8077 -1.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -0.4146 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 0.3886 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 0.4615 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6788 -0.4848 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 -0.3915 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 0.3709 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 0.4835 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2008 -0.4974 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 -0.3450 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4607 0.3504 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4737 1.3654 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0935 -1.0832 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 -1.0544 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 1.0892 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4514 0.9948 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 1.1151 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 1.1094 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7076 -1.1545 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 -1.1165 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -1.0257 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -1.0584 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9026 1.0545 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0020 0.9891 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 1.1434 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 1.1473 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2646 -1.1662 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1424 -1.1289 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 -0.9756 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9926 -0.9927 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5662 0.9731 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4426 1.0067 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3450 -0.2903 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2007 1.9394 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5383 1.1238 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 1.9208 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
decyl methanesulfonate
4.2 InChl
InChI=1S/C11H24O3S/c1-3-4-5-6-7-8-9-10-11-14-15(2,12)13/h3-11H2,1-2H3
4.3 InChlKey
AGHOUEDRPDQZBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCOS(=O)(=O)C
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
