3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
4.4092 -1.4382 -0.2536 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0116 2.0377 -1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1897 -2.6087 -0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 -1.4337 1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 1.1590 0.4307 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 1.6838 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0770 0.8524 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 1.0341 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 1.6576 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -0.3209 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1272 -0.4909 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1467 1.4260 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 -1.2606 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 0.6564 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 -0.6869 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7120 -1.4784 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 -0.7887 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1614 2.7320 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 1.3631 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4463 1.1811 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 1.8327 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4736 0.8562 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 -0.4481 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -0.3724 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 -0.9492 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 2.4712 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -2.3067 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 1.1648 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 -1.5334 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9083 0.0194 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 -0.4479 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 -3.3646 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C12H15NO4/c1-17-10-4-2-9(3-5-10)8-11(14)13-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
4.3 InChlKey
LRWUDULKXRWXAS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC(=O)NCCC(=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
