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
-3.7913 -0.2888 0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0522 -2.1778 0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 -1.6609 1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7424 -0.7327 -0.8008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -0.8196 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3249 0.5487 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -1.9056 0.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5755 1.2347 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 1.0877 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5255 -1.0646 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -2.8578 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 2.5528 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9356 2.4057 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2734 -1.3698 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3916 0.6357 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 0.3287 -2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 3.1382 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.1388 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 0.8068 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 -2.4588 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 -3.6451 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 -3.3552 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7220 -2.3556 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2347 3.1381 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0831 2.8745 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5990 1.3622 3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6381 0.2949 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0737 -0.2062 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 -0.2151 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 -0.3678 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 1.0151 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5503 4.1642 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 0.7996 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 0.6727 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -1.2990 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5658 1.4803 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 0.4113 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5521 1.3509 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 10 2 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 18 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 17 2 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoic acid
4.2 InChl
InChI=1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)
4.3 InChlKey
ZRIKZVLHMGYCIR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)O)C(=O)COC
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
