3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
-3.0216 2.4213 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1186 -2.3510 0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -0.0702 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4486 -0.0266 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -0.0573 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 -0.0150 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 -0.0247 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8783 0.0672 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -1.2176 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 1.1978 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 1.2281 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 -1.1874 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0863 0.0354 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -0.9679 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 0.7891 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 -0.8953 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 0.8692 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1167 -0.9361 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 0.8088 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 -0.9219 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 0.8406 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 0.9818 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5728 0.0727 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1229 -0.7902 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 -2.1722 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 2.1253 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 0.0663 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 3.1404 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 -2.1433 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-pentylbenzene-1,3-diol
4.2 InChl
InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3
4.3 InChlKey
IRMPFYJSHJGOPE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1=CC(=CC(=C1)O)O
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
