3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
4.8111 1.1902 0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 -1.2669 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3575 -1.5844 1.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 -0.0449 0.3686 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7477 -1.1942 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0150 -1.9933 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0904 -0.9362 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 1.1783 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2987 0.1962 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 0.9053 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0331 0.4485 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 1.1154 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 0.4028 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3350 0.1958 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6280 0.8626 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 0.1327 -0.5006 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5077 1.3783 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0911 -0.9864 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4704 -0.3956 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 -0.8255 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 -1.8122 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2655 -2.6717 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 -2.5944 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5197 -0.6026 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 -1.2834 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4149 1.5485 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 2.0068 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6666 0.2918 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1498 1.4712 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 -0.2355 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 -0.1601 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 1.0307 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 1.7136 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1813 2.2079 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5573 1.1706 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6914 -1.9873 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 18 1 0 0 0 0
2 36 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoic acid
4.2 InChl
InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
4.3 InChlKey
YMBXTVYHTMGZDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)CC2CCCC2=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
