3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
18 17 0 1 0 0 0 0 0999 V2000
-1.1794 -0.0731 0.0572 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2478 -1.5102 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 0.8599 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 -0.2979 1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4961 0.3265 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4902 -0.6632 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 1.7513 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 -0.3933 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5493 0.2832 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2364 -1.6827 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 -0.6524 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8057 1.8374 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 2.0880 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0631 2.4575 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 -0.3273 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 0.5317 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5766 -1.2083 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2719 -1.4662 -1.6934 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 5 1 0 0 0 0
2 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
butane-2-sulfonic acid
4.2 InChl
InChI=1S/C4H10O3S/c1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)
4.3 InChlKey
BRXCDHOLJPJLLT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)S(=O)(=O)O
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