3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-5.0682 -1.4413 0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9935 0.8386 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2817 -0.3653 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 0.1892 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 0.2899 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 0.4571 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8842 -1.8232 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 -0.7868 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4878 1.4574 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7158 0.4750 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1648 -0.6937 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 1.5506 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 0.5721 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 -0.4759 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4415 -0.2437 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 -0.3305 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7135 -0.4283 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.1840 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 0.3493 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 1.5189 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6962 0.1249 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5467 -2.2686 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 -1.9245 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9811 -2.4193 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -1.6978 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 2.3040 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7705 -1.5479 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 2.4697 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 1.5832 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6717 -1.5073 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0331 -1.3430 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 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 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C13H16O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/b8-7+
4.3 InChlKey
FFVQPPLMTMUAQD-BQYQJAHWSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C=CC(=O)O
4.5 lsomeric SMILES
CC(C)CC1=CC=C(C=C1)/C=C/C(=O)O
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
