3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
0.1894 0.7780 1.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8531 2.0979 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 2.9893 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 -0.0997 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 0.7103 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 -1.4913 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0152 0.6483 0.3397 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7451 -0.0410 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5769 -2.2389 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 -1.4271 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3347 -0.0423 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 2.0251 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 -0.8366 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 0.1556 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 -1.4668 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5527 -0.4748 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7635 -1.2860 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1391 -0.2225 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6615 0.9415 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 1.6577 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -2.1160 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 -1.4078 1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 0.5368 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6998 -0.1384 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 -2.4640 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6612 -3.1992 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7057 -1.9621 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -1.3264 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 1.4593 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -0.9838 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 0.7962 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 -2.0937 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -0.3305 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 2.9929 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7229 -1.7748 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 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 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid
4.2 InChl
InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m1/s1
4.3 InChlKey
YTRNSQPXEDGWMR-CQSZACIVSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(C2=CC=CC=C2)(C(=O)O)O
4.5 lsomeric SMILES
C1CCC(CC1)[C@](C2=CC=CC=C2)(C(=O)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
