3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
1.3723 -0.6147 2.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 1.8065 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3912 0.0935 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 0.1730 0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8746 -0.6500 -0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 -3.4081 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 -0.9210 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 -0.4598 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 -0.7059 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 -2.1905 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 -2.6090 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 2.5374 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7428 1.5005 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 -0.4293 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9751 -0.3041 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 3.7769 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 2.2928 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 -0.2431 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3575 -0.1179 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 -0.0876 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4398 -3.3715 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2608 -2.2457 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 4.7717 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0139 3.2877 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 4.5271 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -3.7422 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5318 -2.6668 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 -3.0127 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 -0.0087 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4432 -0.7523 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 -0.5495 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5170 -0.3145 1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 3.9864 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4498 1.3561 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8737 -0.2204 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 0.0026 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 -3.6736 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 -1.6573 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9037 5.7365 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0715 3.1005 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3200 5.3021 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 -4.3369 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3926 -2.4113 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7083 0.1831 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 13 2 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 26 2 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 21 2 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 23 1 0 0 0 0
16 33 1 0 0 0 0
17 24 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
21 26 1 0 0 0 0
21 37 1 0 0 0 0
22 27 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(Z)-3-(4-hydroxyanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
4.2 InChl
InChI=1S/C21H17N3O3/c25-18-8-6-17(7-9-18)23-21(27)19(14-15-10-12-22-13-11-15)24-20(26)16-4-2-1-3-5-16/h1-14,25H,(H,23,27)(H,24,26)/b19-14-
4.3 InChlKey
RWNSARVYMMLJFT-RGEXLXHISA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC(=CC2=CC=NC=C2)C(=O)NC3=CC=C(C=C3)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=NC=C2)/C(=O)NC3=CC=C(C=C3)O
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
