3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-1.9839 1.8344 -1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 -1.7334 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1184 0.0288 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7225 -0.9147 -0.5591 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 -2.9287 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4374 -3.0174 1.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 1.1456 0.8515 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8865 1.1876 0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 -1.4364 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9064 0.3399 -1.2362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1861 -0.9615 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -2.6679 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 -1.8405 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7605 -1.8210 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2624 0.2676 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9992 0.2101 -2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 1.4635 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 -0.2050 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -3.4340 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0914 -1.4192 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6034 0.6397 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 0.1499 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 2.7350 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 -0.5803 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 1.2387 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 3.7453 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 2.1535 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -1.8295 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 2.3594 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 3.4574 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 1.8331 -2.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 0.5372 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 -3.7622 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 0.9896 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 1.0710 -2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 -0.6900 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0086 0.2206 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -2.0778 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -4.3963 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 2.9511 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 4.7554 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 1.8768 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9515 -2.6952 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 -1.8941 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 -1.8958 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 3.1807 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 2.7461 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 2.0525 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 4.2291 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 1.5602 -3.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 1.1446 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7044 2.8437 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 8 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 19 2 0 0 0 0
7 17 1 0 0 0 0
7 27 2 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 19 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 23 2 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 39 1 0 0 0 0
20 38 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 2 0 0 0 0
26 41 1 0 0 0 0
27 30 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one
4.2 InChl
InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
4.3 InChlKey
VUVUVNZRUGEAHB-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)C(C)C5=CC=CC=N5)OC
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)[C@H](C)C5=CC=CC=N5)OC
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
