3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-4.2102 -0.0241 0.1019 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.0639 1.2584 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 -0.0363 1.5531 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -1.1910 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -0.8135 0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 -0.3606 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4738 1.0579 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2873 -1.3358 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8781 1.5368 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6904 -0.8541 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9482 0.5624 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 0.0717 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 -0.3954 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 0.5236 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -0.3510 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 1.0971 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 1.7933 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 -2.3313 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 -1.4468 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0563 2.5256 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 1.6508 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 -0.8809 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4358 -1.5375 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 0.9005 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9688 0.5595 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 -1.7634 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 0.1031 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0378 1.0924 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5403 -0.4280 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 -1.4196 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 0.5613 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 1.5370 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 2.0944 0.0735 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 14 1 0 0 0 0
2 33 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 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 11 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 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(cyclohexylamino)propane-1-sulfonic acid
4.2 InChl
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
4.3 InChlKey
PJWWRFATQTVXHA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NCCCS(=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
