3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-1.3797 0.3585 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4127 3.1422 0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4992 -1.2687 1.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 -2.1326 -1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 2.0019 -0.8034 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 -0.4446 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 0.7896 -1.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -2.8590 -0.9966 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 1.7206 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7085 2.5521 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7709 0.2736 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 2.3477 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 -1.1533 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0381 1.6709 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7164 -1.8015 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 0.9880 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 1.8350 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 0.6417 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3617 -2.2710 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 -1.9696 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 1.2351 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 -0.2885 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4426 -2.5945 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 0.8983 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3490 -0.6254 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7629 -3.0146 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1095 -0.0320 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 1.7295 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 2.1960 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 3.5762 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 2.5986 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2199 0.2412 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4461 -0.2444 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 1.3560 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0318 -0.4239 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 2.4769 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0400 -1.6414 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 1.9630 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 -0.7732 -1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -3.1954 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1252 -2.7088 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1169 1.3601 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8049 -1.3500 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 -3.4874 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1570 -0.2944 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 14 2 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(2-oxo-1H-pyridine-3-carbonyl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
4.2 InChl
InChI=1S/C19H18N4O4/c24-17-14(8-4-9-20-17)18(25)21-10-5-11-22-19(26)15-12-16(27-23-15)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2,(H,20,24)(H,21,25)(H,22,26)
4.3 InChlKey
NNNDNXLMQAPQQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCNC(=O)C3=CC=CNC3=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
