3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-3.7797 -0.4561 0.2259 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1800 1.9702 -0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 -1.6406 1.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -1.0032 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4494 0.7352 0.7124 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7942 -0.2539 -0.6261 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 0.0342 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 0.7036 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 -1.2409 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0157 0.9681 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5228 -0.9747 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 -0.3039 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 0.9675 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 0.7256 -0.6641 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0335 -0.2311 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 0.7255 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 0.0757 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 1.6797 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 -1.6646 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 -2.0019 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 1.3844 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 1.7219 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 -0.3339 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0756 -1.9177 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9039 -0.0659 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 -1.0036 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 -0.7147 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1345 1.4588 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3217 1.6968 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 0.3326 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8643 0.1592 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 -1.2185 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 1.8465 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 -2.5204 1.0723 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 14 1 0 0 0 0
2 33 1 0 0 0 0
3 34 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 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 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 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
4. 国际命名与标识
4.1 IUPAC Name
3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
4.2 InChl
InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)
4.3 InChlKey
INEWUCPYEUEQTN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)NCC(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
