3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-8.1878 -0.8644 0.8332 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 3.4408 -0.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 0.8980 0.7894 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 0.6438 -1.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 1.4659 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7092 -0.1132 -1.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2024 0.8198 0.3476 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7895 0.2100 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 -0.1519 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0447 0.7706 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 1.8346 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 2.3503 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5900 1.9368 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 -0.6730 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5861 -1.3853 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4740 0.5336 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3828 -1.8924 2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7133 -2.2484 2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 1.0408 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 -0.4549 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4751 -1.8371 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 0.1229 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5653 -2.9472 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 -0.0044 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 -0.4356 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5601 -0.6901 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2273 -1.1214 -2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4288 -1.2487 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 1.7087 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2263 2.8937 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 2.6378 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 -0.4482 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 -1.6922 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 -2.5612 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 -3.1970 2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7424 0.2989 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0149 -0.4057 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 -0.3719 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4957 -2.0232 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5011 -1.8718 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3879 1.2043 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5515 -2.8492 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 -2.9382 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9536 -3.9224 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5893 0.4323 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2613 -0.3774 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 -1.5565 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2529 -1.7863 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 31 1 0 0 0 0
14 17 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
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(3-bromoanilino)-2-oxoethyl]-2-oxo-N-propylquinoline-4-carboxamide
4.2 InChl
InChI=1S/C21H20BrN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26)
4.3 InChlKey
LCRCRUSFQCUYRO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=O)C1=CC(=O)N(C2=CC=CC=C21)CC(=O)NC3=CC(=CC=C3)Br
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
