3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
4.5962 -0.6436 -0.1072 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2521 -1.5911 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9355 0.1333 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -0.7129 -1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4066 -1.8317 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 0.9424 -0.1679 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 0.3391 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7636 -0.3539 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 1.9916 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1611 -0.7103 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 1.6346 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 1.2827 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 0.2348 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 -0.0011 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 0.5760 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9418 -1.2901 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -1.1717 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7613 -0.3536 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 2.1498 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9878 2.9409 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 -0.8762 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 -1.6634 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3851 2.4212 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6838 1.6254 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 1.3692 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3120 2.2564 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0257 0.1535 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7915 -0.7577 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4778 -0.0965 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1741 0.7960 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4448 0.6382 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 1.5340 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9837 -1.1993 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 -2.1624 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2064 -1.6915 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1977 0.9225 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 35 1 0 0 0 0
3 36 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
4.2 InChl
InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)
4.3 InChlKey
OWXMKDGYPWMGEB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCS(=O)(=O)O)CCO
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
