3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-0.1792 2.5355 -1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4575 2.6859 2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 0.9789 0.0616 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8766 0.9722 0.9497 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 0.2255 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 -0.7038 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 1.0253 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 0.3366 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 1.3937 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 0.1542 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7610 -1.7521 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 1.7072 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 0.2856 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 1.8835 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 2.1583 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -0.4989 -1.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 -0.8324 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 1.9701 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 1.1446 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2817 1.9435 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 -2.4268 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5849 -2.0113 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -1.4862 -2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 -1.6528 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2150 -3.3923 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -2.9768 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0247 -3.6672 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 -1.2355 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2274 -0.1029 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 0.3784 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3010 -0.3300 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 2.5331 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 2.9457 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 -0.3964 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 0.8150 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 -0.9689 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2111 1.1912 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6885 2.6118 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 -2.2406 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3294 -1.4793 2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 -2.1269 -3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6016 -2.4214 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -3.9319 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2183 -3.1896 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6575 -4.4180 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 35 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 2 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 2 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 17 2 0 0 0 0
11 21 2 0 0 0 0
11 22 1 0 0 0 0
13 19 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 23 1 0 0 0 0
16 34 1 0 0 0 0
17 24 1 0 0 0 0
17 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 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-(2-benzylphenyl)-2-oxo-1H-quinoline-4-carboxamide
4.2 InChl
InChI=1S/C23H18N2O2/c26-22-15-19(18-11-5-7-13-21(18)24-22)23(27)25-20-12-6-4-10-17(20)14-16-8-2-1-3-9-16/h1-13,15H,14H2,(H,24,26)(H,25,27)
4.3 InChlKey
OIZPRRGJIHYZAY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC2=CC=CC=C2NC(=O)C3=CC(=O)NC4=CC=CC=C43
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
