3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-3.2349 2.8841 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -2.8015 0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -2.8789 -1.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 -0.4018 -0.3142 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 1.7399 -0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 1.0914 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 0.4443 -0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9897 0.1288 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5708 1.8603 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 0.2026 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5535 -1.2883 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2136 0.3019 2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 0.4262 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 0.0489 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 -1.2750 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 0.8270 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 -0.4936 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 -1.5444 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -2.3709 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 1.8703 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5600 -0.7331 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 1.6325 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4545 0.3293 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 0.8281 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 -0.8628 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 0.7057 -1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 0.5997 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7656 -2.0409 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1170 -1.5377 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2517 -1.3910 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 -0.4028 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 0.1166 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8261 1.3178 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 2.5141 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -2.5761 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 2.9004 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 -1.7495 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6638 2.4676 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5214 0.1404 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -3.5375 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 19 1 0 0 0 0
2 40 1 0 0 0 0
3 19 2 0 0 0 0
4 7 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
4.3 InChlKey
CABMTIJINOIHOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C
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
