3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-2.8900 -4.8596 -0.4407 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -4.2438 2.7631 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 2.1960 0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3078 1.4124 0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 1.5745 -1.9331 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4334 2.8128 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 2.5819 2.1877 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 1.0756 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5981 1.5350 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0367 1.6383 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -0.4955 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 1.0175 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4288 0.6041 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 2.3912 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3015 2.8907 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8496 0.0236 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 3.3170 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 2.3183 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 -1.0384 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 -1.1395 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1133 0.4606 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 1.8997 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 2.0231 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 -1.4275 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 0.7088 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7438 4.2399 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -2.4176 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -2.5187 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6384 -3.1578 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4881 -2.0643 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 -2.1647 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 -3.4500 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 -3.5503 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -4.1930 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 -0.4596 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 3.6432 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 2.5887 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8145 1.3853 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 4.3877 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 2.6599 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4268 -0.5077 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 -0.6881 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9487 -0.2265 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9258 2.0293 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 1.1472 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 -0.3581 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 0.8280 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2393 4.7394 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8182 4.4166 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4243 4.6645 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 -2.9045 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3854 -3.0844 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 -1.4855 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8928 -1.6782 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 -4.1287 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 -5.2732 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 32 1 0 0 0 0
3 22 2 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 18 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 18 2 0 0 0 0
11 19 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 24 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 27 1 0 0 0 0
19 41 1 0 0 0 0
20 28 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 44 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 33 2 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(S)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
4.2 InChl
InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1
4.3 InChlKey
PLHJCIYEEKOWNM-MHZLTWQESA-N
4.4 Canonical SMILES
CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N
4.5 lsomeric SMILES
CN1C=NC=C1[C@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N
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
