3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-3.8291 -1.4552 -2.8755 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 2.5952 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 1.7106 -2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9186 -0.6719 2.3784 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 2.0472 -0.7912 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7452 0.2522 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 1.5056 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5625 -0.8238 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5703 1.6653 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 0.5542 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 0.0577 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 1.1631 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 3.2195 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0703 -2.0687 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 -0.2360 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9197 -1.1981 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6741 2.2450 -1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7434 -2.2623 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 0.6791 3.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 -0.6131 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 -1.1586 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3446 -1.9131 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8497 -2.4585 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 -2.8357 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 2.6269 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8960 1.5777 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 1.1661 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 0.8884 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 3.6806 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 4.0323 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 -2.9185 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 2.5177 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 -3.2528 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3006 1.0023 3.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -0.2798 4.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 1.4055 4.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 0.0973 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 -0.8797 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8777 -2.2064 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 -3.1763 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 -3.8474 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 17 2 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 19 1 0 0 0 0
11 16 2 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-2-(6-bromo-2-methylquinolin-4-yl)oxyacetamide
4.2 InChl
InChI=1S/C19H17BrN2O2/c1-13-9-18(16-10-15(20)7-8-17(16)22-13)24-12-19(23)21-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,23)
4.3 InChlKey
AYMPBNKUIKAENG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C=C(C=CC2=N1)Br)OCC(=O)NCC3=CC=CC=C3
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
