3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-3.8160 1.1251 -0.1389 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -1.6668 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9754 1.8265 0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 1.9973 -1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 1.9708 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0541 0.3748 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -1.0922 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 -0.3894 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 -0.2145 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 -2.0258 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 0.5434 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5343 -1.2678 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 -1.8157 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 -0.8702 0.5862 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2275 0.3351 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5137 0.0152 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 1.1544 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 0.5507 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -0.7882 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 -2.7168 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 -2.6318 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7258 1.2416 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 1.1357 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 -2.0028 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -0.6920 -2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -2.4593 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 -2.4941 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -0.2625 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 0.9874 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 -0.3714 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 0.6336 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 -0.5850 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 0.5156 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 1.9377 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 -2.2058 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3413 2.3278 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 2.6025 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 35 1 0 0 0 0
3 17 1 0 0 0 0
3 36 1 0 0 0 0
4 37 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid
4.2 InChl
InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)
4.3 InChlKey
GIZQLVPDAOBAFN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCO)CC(CS(=O)(=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
