3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
-4.3544 0.1379 0.0207 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 -0.5006 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6132 0.7934 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5822 0.7996 1.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 -0.3970 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 0.4427 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 0.4418 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6245 -0.3974 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4576 -0.4455 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 0.4890 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 0.3800 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1402 -0.3406 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 -1.4034 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -1.0149 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 -1.0869 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 1.0914 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 1.1031 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 1.1191 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 1.0655 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6727 -1.0132 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5985 -1.0826 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4461 -1.1140 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -1.0995 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9116 1.1591 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8108 1.1191 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 1.0151 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 1.0182 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2441 -0.9616 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 -0.9973 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0160 0.3127 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9568 -1.9606 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3035 -1.1839 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9788 -1.9649 -0.8656 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 13 1 0 0 0 0
2 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octyl methanesulfonate
4.2 InChl
InChI=1S/C9H20O3S/c1-3-4-5-6-7-8-9-12-13(2,10)11/h3-9H2,1-2H3
4.3 InChlKey
GRJPLADOIKKOGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCOS(=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
