3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
6.2812 -0.8404 0.2676 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4152 2.6459 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 2.8143 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 1.0646 -0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1706 -0.2390 -0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 -0.6865 1.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8463 -0.8302 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 1.5597 -0.0719 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5768 0.5425 -0.8891 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0796 0.7308 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 1.5275 1.0323 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8430 1.5292 0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1204 1.0363 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2622 -1.1490 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5949 -2.5629 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0710 -2.9223 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 -2.6825 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 0.6228 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 0.1731 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 0.6233 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 -0.2756 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 0.1746 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6544 -0.2748 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2140 -2.5813 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 2.5898 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 0.7836 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 1.2800 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 -0.2262 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 0.6143 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 1.2850 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2465 0.0092 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2405 1.6851 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3146 -1.4844 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 -1.0807 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8752 -0.4265 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 2.6216 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9213 2.7522 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 -3.2918 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3490 -2.8647 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2723 -3.9418 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7197 -2.2388 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 -2.5461 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4793 -3.6758 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7527 -1.9410 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 0.1442 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7028 0.9709 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9864 -0.6285 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 0.1772 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2088 -3.0001 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 -3.0543 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9218 -2.7185 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 11 1 0 0 0 0
2 36 1 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 23 2 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,5R)-3-(2-methylpropylamino)-5-[(4-methylsulfonylphenoxy)methyl]cyclopentane-1,2-diol
4.2 InChl
InChI=1S/C17H27NO5S/c1-11(2)9-18-15-8-12(16(19)17(15)20)10-23-13-4-6-14(7-5-13)24(3,21)22/h4-7,11-12,15-20H,8-10H2,1-3H3/t12-,15-,16-,17+/m1/s1
4.3 InChlKey
HFYRCOSXQXJXGH-YYQUZTFQSA-N
4.4 Canonical SMILES
CC(C)CN[C@@H]1C[C@@H]([C@H]([C@H]1O)O)COC2=CC=C(C=C2)S(=O)(=O)C
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
