3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-5.2582 0.0266 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 -0.3424 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 1.0471 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0374 -1.3574 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6697 1.5144 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4255 -0.8860 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4191 -0.8104 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7450 0.4989 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5241 0.1277 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -0.3611 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 0.5425 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9281 -0.2727 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2234 1.0333 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 1.7994 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8258 -2.3263 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 -1.5205 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 -0.8751 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 -1.8210 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 2.4786 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 1.6767 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4813 -0.8630 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -1.6031 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7166 0.8335 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 0.4439 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 1.1370 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 0.1999 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9314 -0.4128 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0731 -1.3844 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 0.5727 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 1.5655 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 0.0312 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 31 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 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 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 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 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-cyclohexylbutan-1-ol
4.2 InChl
InChI=1S/C10H20O/c11-9-5-4-8-10-6-2-1-3-7-10/h10-11H,1-9H2
4.3 InChlKey
NZEBWPHHIQAVOH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)CCCCO
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
