3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 0 0 0 0 0 0999 V2000
-0.9589 3.6189 -0.1907 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 -0.0623 -1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8352 -3.1821 0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4364 -0.1750 0.2256 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 -1.6372 0.1203 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1229 -0.8437 0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4821 2.4789 0.4693 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1388 0.9433 0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4673 0.6682 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6263 -1.5900 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8683 0.2421 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9999 -2.0899 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1191 -1.2320 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1016 0.2746 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0732 -0.1367 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9495 -0.2257 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 -2.5254 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2406 0.2391 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8780 0.6757 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 0.3372 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3935 -2.0406 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2211 2.0463 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7281 -2.7249 -1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1512 -3.8557 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4801 1.5777 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 0.3385 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5387 -0.7268 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 1.3202 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2147 3.0016 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8858 2.6537 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 0.9445 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4497 0.2693 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1944 0.2510 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 -0.0968 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 1.2640 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3958 0.6277 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3255 1.7142 0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8736 -2.2176 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5217 -1.7432 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6196 0.8548 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9857 0.4231 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1352 -3.1319 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0559 -2.0735 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1723 -1.3830 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0841 -1.5410 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8245 -0.0939 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0773 1.3711 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3430 0.2745 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0429 -1.2245 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0419 -2.1396 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 1.4304 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 -0.1113 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 -1.7746 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6118 -3.1763 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8734 -3.3823 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -4.4285 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 -3.7180 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8862 -4.4900 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4649 1.9860 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1986 -0.6749 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9926 -0.1277 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7028 -0.2474 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9997 -1.7182 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 4.0569 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 -0.0230 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 1.7993 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 -0.6369 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 20 1 0 0 0 0
2 32 1 0 0 0 0
3 21 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
6 27 1 0 0 0 0
7 22 1 0 0 0 0
7 25 2 0 0 0 0
8 32 2 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 50 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 26 2 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 29 2 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
31 33 1 0 0 0 0
31 35 2 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 65 1 0 0 0 0
34 67 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)pyridin-3-yl]-1-propan-2-ylimidazo[4,5-c]quinolin-2-one
4.2 InChl
InChI=1S/C27H32FN5O2/c1-18(2)33-26-21-14-20(22(28)15-23(21)29-17-24(26)31(3)27(33)34)19-8-9-25(30-16-19)35-13-7-12-32-10-5-4-6-11-32/h8-9,14-18H,4-7,10-13H2,1-3H3
4.3 InChlKey
VQSZIPCGAGVRRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C2=C(C=NC3=CC(=C(C=C32)C4=CN=C(C=C4)OCCCN5CCCCC5)F)N(C1=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
