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
-3.0064 -2.1697 -0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1518 -0.7775 1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 -1.2175 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9991 -1.4114 -1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.2515 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 0.0997 -0.7502 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9941 0.9519 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 0.4005 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 0.1035 0.5930 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5620 0.3605 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 1.2726 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 0.0831 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 0.9952 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 0.5733 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 1.3568 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 -0.9618 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 -0.9108 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5495 2.1500 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8985 1.5357 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6515 -0.3523 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 -0.3763 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 0.1116 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 1.7337 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 -0.3800 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 1.2505 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 1.0535 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3817 1.2924 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1241 -0.2717 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0844 1.8050 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 2.1151 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 1.1126 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 -2.8527 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 -1.8700 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 32 1 0 0 0 0
2 16 2 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
4.3 InChlKey
DIVLBIVDYADZPL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CC1=CC=C(C=C1)C(C)C(=O)O)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
