3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
-3.7567 -0.1698 -0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 0.4921 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9886 -0.8041 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9906 -0.8600 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 0.4687 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 -0.3919 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -0.3509 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 0.4749 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2115 0.5079 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 -0.3706 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4642 -0.3532 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6606 1.3570 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 1.1204 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 1.1258 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3709 -1.0362 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 -1.0493 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9689 -0.9775 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9415 -1.0330 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 1.1105 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1193 1.1614 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 1.1598 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2559 1.1558 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 -0.9876 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 -1.0276 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -0.9993 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3569 0.2791 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4631 -0.9868 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4026 1.9402 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 1.9006 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 1.1208 -0.0279 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 12 1 0 0 0 0
2 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 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 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
heptyl methanesulfonate
4.2 InChl
InChI=1S/C8H18O3S/c1-3-4-5-6-7-8-11-12(2,9)10/h3-8H2,1-2H3
4.3 InChlKey
XJCZFJHIRJHVSY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCOS(=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
