3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
5.5470 -0.0622 -0.0916 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.3347 -0.2672 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3837 -1.2125 0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8103 1.2228 0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7231 -0.2644 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 0.4746 0.2482 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 -0.3182 -0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 1.4593 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 -0.8394 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 0.9956 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 -1.3026 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 0.9165 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -0.0615 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9863 -0.7602 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 0.3936 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -0.5977 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 0.2233 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 2.4187 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 1.6349 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -1.6161 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 -0.8185 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0279 1.7679 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 0.9740 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 -1.4765 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8500 -2.2626 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 1.0186 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 1.9041 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4170 -0.1589 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 -1.0590 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2150 -1.7356 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0352 -0.9114 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 0.5087 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 1.3826 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 -0.6944 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7672 -1.5839 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0743 0.3522 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9629 1.2068 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3258 -0.3564 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3891 -1.1284 1.6894 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 16 1 0 0 0 0
2 17 1 0 0 0 0
2 38 1 0 0 0 0
3 39 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 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(2-hydroxyethyl)piperazin-1-yl]butane-1-sulfonic acid
4.2 InChl
InChI=1S/C10H22N2O4S/c13-9-8-12-6-4-11(5-7-12)3-1-2-10-17(14,15)16/h13H,1-10H2,(H,14,15,16)
4.3 InChlKey
LOJNFONOHINEFI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCCCS(=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
