3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-1.6475 -0.6646 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8744 -0.5233 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4303 1.1061 -0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9953 -0.1351 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 -1.8230 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7082 1.5631 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 0.9345 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2429 1.1003 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 -0.8569 0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1884 -0.2310 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2680 -0.0297 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8368 0.5478 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.6807 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3439 0.6054 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5027 0.0980 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 0.0226 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 0.4784 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -2.2644 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6326 0.0206 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7330 -0.6294 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 2.2321 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 2.1754 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 1.7990 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3180 1.6432 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8175 -0.9563 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 -0.5884 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 -0.7481 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 0.9306 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 0.7960 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9387 -0.0938 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 -0.2279 -1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9230 1.1639 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8179 1.0182 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 -2.2267 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -2.9079 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 -2.7447 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5593 0.0544 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6694 -0.8473 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 37 1 0 0 0 0
3 19 2 0 0 0 0
4 20 1 0 0 0 0
4 38 1 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-(1-carboxyethyl)phenyl]-5-oxohexanoic acid
4.2 InChl
InChI=1S/C15H18O5/c1-10(15(19)20)12-7-5-11(6-8-12)9-13(16)3-2-4-14(17)18/h5-8,10H,2-4,9H2,1H3,(H,17,18)(H,19,20)
4.3 InChlKey
ALZUIVGLLMTAMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)CC(=O)CCCC(=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
