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
-4.8952 0.9610 0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4099 -1.2759 -0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 -2.0153 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 0.0022 -0.2927 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2794 0.3033 -0.5876 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8856 -1.1855 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 -1.0881 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1252 -1.9723 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0237 1.1717 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5372 0.9682 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1594 0.3332 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 1.4197 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2011 0.5950 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5360 0.1456 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 1.2321 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 0.3944 -0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5016 1.0963 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 -1.0856 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -0.3416 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 0.9247 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0001 -0.8595 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 -1.8088 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -1.4542 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9568 -1.1121 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8513 -2.9262 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7493 -2.2004 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2821 1.3568 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 2.0940 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 0.3738 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -0.0185 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4324 1.9151 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -0.3516 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9916 1.5881 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 0.7991 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 2.1518 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3536 0.6294 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5729 1.0553 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6441 -2.2284 -0.4055 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,2R)-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-WDEVSDKISA-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
