3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
3.4452 1.4858 -0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1098 -1.1726 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 1.9442 1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 -0.0821 -2.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 -1.7730 -0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0254 -0.1906 1.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3453 0.2473 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3881 0.1468 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 0.7508 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1794 0.5366 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2776 1.1084 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 0.6353 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 -1.0870 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 -0.6990 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9443 -1.5602 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 -0.5758 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 2.8336 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 -2.5486 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 0.9718 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8337 -0.7298 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 -1.1485 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 1.4063 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 0.8101 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 2.1341 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 -1.7818 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -2.6056 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 2.8946 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 3.3369 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 3.3669 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3948 -2.7532 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 -3.2056 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -2.7628 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4590 -0.7974 -2.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 9 2 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3,4-dimethoxybenzoyl)amino]propanoic acid
4.2 InChl
InChI=1S/C12H15NO5/c1-17-9-4-3-8(7-10(9)18-2)12(16)13-6-5-11(14)15/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,15)
4.3 InChlKey
NNSCJPXPZLCMOL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)NCCC(=O)O)OC
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
