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
0.1725 -0.7839 1.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 -1.9659 -1.6936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 -3.0833 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2216 0.1008 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 1.4844 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5012 -0.7154 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 -0.6504 0.3319 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5752 2.2344 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7422 0.0382 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 1.4166 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 0.0412 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -2.0239 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 -0.1617 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5193 0.8412 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5696 0.4693 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 1.4722 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7747 1.2862 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 0.2454 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 1.3895 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 2.1126 0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 -1.6701 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 -0.9481 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6561 3.1883 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4735 2.4723 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 0.1477 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6399 -0.5450 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7056 1.9542 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0227 1.3028 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 -1.4799 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -0.8065 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 0.9933 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3695 0.3209 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 2.1042 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2079 -2.8570 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7334 1.7757 -0.3786 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
(2R)-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-/m0/s1
4.3 InChlKey
YTRNSQPXEDGWMR-AWEZNQCLSA-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
