3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
3.8849 1.3953 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7205 1.6494 0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 1.2868 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 0.1845 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3793 -0.5918 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 -0.8687 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 -0.4076 -0.1583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0707 -0.1515 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 0.7311 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0538 2.3714 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6897 -1.7312 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6559 -2.0172 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 -2.4484 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 -0.3765 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 0.9744 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9348 1.7380 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 0.6203 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2801 -0.5135 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 -1.0923 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1543 0.7397 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 0.3951 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3132 -0.1017 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1753 1.5098 1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 3.2328 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 2.0316 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 2.7296 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7138 -2.0807 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 -2.5881 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 -3.3433 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 -1.3352 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4044 0.4088 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 -0.1870 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0098 2.2828 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 33 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(2-methylpropyl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C13H18O2/c1-9(2)7-11-5-4-6-12(8-11)10(3)13(14)15/h4-6,8-10H,7H2,1-3H3,(H,14,15)
4.3 InChlKey
SFVKLYXPBKITCE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=CC(=CC=C1)C(C)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
