3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
4.2053 -2.4798 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6049 1.7490 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 -2.1844 -0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 -0.2163 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1962 0.6219 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9730 0.4537 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0875 1.2422 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 1.5737 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 -0.0360 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 2.1893 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 2.3574 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 1.0621 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 -1.7109 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 0.1271 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1688 -0.6431 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6147 -0.0003 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 -1.5403 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5828 -0.8977 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3438 -1.6676 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2204 0.0558 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -0.2823 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 1.7180 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 1.0252 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 -0.4438 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7594 -0.5452 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 2.8013 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 3.0986 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 -0.5766 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 0.5876 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9515 -2.1403 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5228 -0.9972 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 -2.3663 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0358 -3.4322 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 33 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-benzoylphenyl)propanoic acid
4.2 InChl
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
4.3 InChlKey
DKYWVDODHFEZIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=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
