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
-7.5435 0.2513 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 -1.6448 0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3214 0.0143 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0977 0.9327 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 0.7692 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 0.1793 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8383 -0.1989 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4185 1.1464 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 0.5195 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 0.4142 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3440 0.1390 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3189 0.0267 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3679 -0.4248 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5630 -0.5387 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 -0.6513 -1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1599 -0.9340 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 -0.5822 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -0.6926 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 1.6493 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1403 1.5181 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7168 1.3537 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 1.4774 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2770 -0.4122 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2868 -0.5317 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7814 -0.7742 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 -0.9265 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 1.8481 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 1.7644 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2867 1.1954 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2365 1.1088 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8861 0.4408 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 0.2403 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0470 -0.7594 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0024 -0.9596 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1088 -1.4620 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3142 -0.3555 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 36 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-phenyloctanoic acid
4.2 InChl
InChI=1S/C14H20O2/c15-14(16)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,15,16)
4.3 InChlKey
VZECIAZMSHBQOC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCCCCCC(=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
