3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
5.5353 1.2910 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7981 -0.9453 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8958 -0.1742 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 -0.1428 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5713 0.3416 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -0.0840 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 0.9932 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7172 -1.2494 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 -0.0534 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 1.0226 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 -1.2198 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0875 0.2747 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 1.1565 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -1.2339 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8706 1.1861 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 -1.2045 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6026 0.0055 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0535 0.0359 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 -1.1987 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 0.4228 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 1.3784 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2399 -0.2484 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 1.8598 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 -2.1369 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 1.9171 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8334 -2.0928 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4257 -0.7554 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4567 0.8834 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5402 0.6493 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 2.0956 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 -2.1942 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 2.1484 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4957 -2.1340 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 1.3004 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 34 1 0 0 0 0
2 18 2 0 0 0 0
3 4 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 7 2 0 0 0 0
4 8 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-propylphenyl)benzoic acid
4.2 InChl
InChI=1S/C16H16O2/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h4-11H,2-3H2,1H3,(H,17,18)
4.3 InChlKey
HCPBURTZSXRGBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=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
