3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-5.1550 0.8400 0.0061 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 -1.5650 0.0005 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2407 -0.5504 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0718 1.4984 1.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0030 1.6020 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -2.2754 -1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0487 -2.2714 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 -0.4836 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 0.0357 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -1.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7243 0.0068 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4405 -0.4901 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -0.0650 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 -0.0669 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6549 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 0.7833 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 0.7814 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8379 2.1147 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -1.1096 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 -1.0707 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 0.6839 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 0.6714 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 -1.7255 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -1.7258 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8192 -0.6460 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7719 -0.5697 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5119 0.7631 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 -0.3765 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 -0.3788 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5224 1.1078 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5249 1.1045 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.5279 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8381 2.7639 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8337 2.7687 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 12 1 0 0 0 0
3 10 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methylsulfonylpropyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C11H16O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4-7H,3,8-9H2,1-2H3
4.3 InChlKey
AXUFUWARAAYMCG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCS(=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
