3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-0.0944 2.8276 -1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5068 -3.8629 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 -0.1354 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 -0.1744 1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 1.0237 0.0448 N 0 0 3 0 0 0 0 0 0 0 0 0
0.8178 2.4189 1.0048 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8389 0.1750 -1.6266 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 2.1601 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -0.2107 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 1.1774 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2190 2.5115 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6023 -0.5888 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 -1.0601 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1977 2.6898 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 -1.8162 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9944 -2.2874 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 1.4570 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 -2.6655 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 0.2254 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3150 0.4751 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1983 1.2611 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 -0.6567 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2124 -0.7581 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3680 -4.1863 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1779 3.0533 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 1.9849 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 1.0167 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 2.1868 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4474 0.0277 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -0.8018 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 3.0879 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 3.4754 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6195 2.1422 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 -2.0503 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 -2.9435 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 0.5807 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9102 1.9899 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 -1.4358 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7236 -1.6219 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0381 -0.7519 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 -5.1715 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 -4.2726 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 -3.4826 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 21 1 0 0 0 0
7 23 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 19 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxy-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]anilino)acetic acid
4.2 InChl
InChI=1S/C17H19N3O4/c1-24-15-6-4-14(5-7-15)20(12-17(22)23)11-16(21)19-10-13-3-2-8-18-9-13/h2-9H,10-12H2,1H3,(H,19,21)(H,22,23)
4.3 InChlKey
PAXIFEVTPOMYRR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N(CC(=O)NCC2=CN=CC=C2)CC(=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
