3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
4.5058 -1.3122 -1.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3691 1.1515 -0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 1.9487 -0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 0.0224 -0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3131 -0.3382 -0.1583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8984 1.3493 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 0.9907 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1305 2.0605 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0263 -1.0403 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5486 -0.8836 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2054 -0.0909 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 -1.5349 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1736 -0.5961 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 0.0536 1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4048 -1.3904 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6368 -0.4419 -0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5213 -0.9539 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 1.0056 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 0.1855 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 -0.7161 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0315 1.1888 1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 1.9493 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9315 1.1468 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0116 1.0236 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 2.8453 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 2.5384 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 -1.0336 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 -2.0398 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4645 -1.4316 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 0.4179 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 -2.1539 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 0.6755 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -1.9033 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9054 -1.0130 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 -1.9752 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4291 -0.3218 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 -0.9671 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 2.0845 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 29 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 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
2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
4.2 InChl
InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10?,13-,14+/m1/s1
4.3 InChlKey
SHAHPWSYJFYMRX-ADSMYIAOSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)CC2CCCC2O)C(=O)O
4.5 lsomeric SMILES
CC(C1=CC=C(C=C1)C[C@H]2CCC[C@@H]2O)C(=O)O
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
