3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-6.0370 -1.1017 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 -0.2054 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 0.7607 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 0.4257 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 0.2092 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2402 -0.5550 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 1.1997 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6216 0.0613 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 0.5842 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7308 -0.9219 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9309 0.6873 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -0.0738 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 0.1186 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1542 -0.6425 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -0.5463 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 -1.0786 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 -0.5731 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 1.6587 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 1.0905 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2086 1.3260 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 0.7405 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1014 -0.0860 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 -0.7089 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -0.8515 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 -1.4654 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 1.5434 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8417 2.0986 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7323 0.9582 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7275 0.3744 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6728 -1.2329 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7096 -0.4602 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6678 -1.8162 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4619 1.2015 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3917 -0.1555 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6901 0.2000 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -1.1598 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3367 -0.9401 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 37 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-octylphenol
4.2 InChl
InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
4.3 InChlKey
NTDQQZYCCIDJRK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=C(C=C1)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
