3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
2.3226 0.0611 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1348 -0.0246 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6817 0.0095 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 -0.0629 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 0.0080 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 -0.0905 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1878 -0.0103 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7418 -0.0357 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3297 0.0228 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -1.2175 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3278 1.1955 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6124 -1.1667 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 1.2463 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2129 0.0651 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 0.9872 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2544 -0.7685 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2491 -0.9218 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 0.8324 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 -0.8928 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7780 0.8712 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 -0.9408 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 0.8154 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7393 -0.8663 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 0.8984 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 0.7538 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 -0.9947 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2766 -0.9112 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2747 0.8531 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2906 -0.8440 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2923 0.0077 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2884 0.9297 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9088 -2.1815 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8348 2.1209 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 -2.0863 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0382 2.2054 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1806 0.1048 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 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 14 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octylbenzene
4.2 InChl
InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3
4.3 InChlKey
CDKDZKXSXLNROY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=CC=CC=C1
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
