3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-0.6627 2.6522 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 0.3692 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -0.2471 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 -0.2481 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 -0.1293 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -0.1303 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8206 -0.7343 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4403 0.2657 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -0.9943 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 1.4139 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 -1.1066 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 1.3015 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2189 0.0413 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 -2.4537 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 1.4291 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 0.2521 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 -1.3071 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 -1.3082 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 0.2504 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 0.9276 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 -0.6310 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6258 -0.6327 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 0.9266 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6568 -1.8190 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9048 -0.5751 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 -1.8964 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 2.1874 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 -0.0326 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -2.8253 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 -3.1690 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 -2.4207 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3659 3.3240 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 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
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-cyclohexyl-4-methylphenol
4.2 InChl
InChI=1S/C13H18O/c1-10-7-8-13(14)12(9-10)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
4.3 InChlKey
GTLMTHAWEBRMGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)O)C2CCCCC2
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
