3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
1.9857 -2.8707 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 -2.5665 0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 -1.9427 1.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5071 -1.0814 0.5248 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6050 -0.2325 0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9400 3.0252 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 1.7294 -1.2629 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 0.3201 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7124 0.8192 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -1.9966 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3319 1.1859 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8753 -1.4437 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9179 -2.2731 -0.9068 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6720 2.5589 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 0.8119 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 2.1574 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 1.7603 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0326 -0.1043 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6550 3.4801 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2698 -3.2257 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 1.3525 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 3.0963 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 -1.3094 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 -0.1263 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 0.2416 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9045 -0.9335 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2529 -2.4139 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 2.0564 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 0.6437 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 -2.7186 -3.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -1.6440 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7610 -2.9390 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6331 -1.3437 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3201 -0.2203 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 2.5908 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 0.5462 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 0.3273 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4851 -1.0846 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 4.5374 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 -4.2202 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0754 -2.8508 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 -3.3559 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 3.8795 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 -0.3217 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5607 -0.1933 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7713 -0.5182 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2384 -1.8072 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0786 -2.0690 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 -2.7450 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 -3.2988 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0142 2.9184 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 0.4131 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6790 -3.1375 -3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 -1.6612 -3.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 -3.2646 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -2.7072 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 12 2 0 0 0 0
3 23 1 0 0 0 0
3 56 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 14 2 0 0 0 0
6 16 1 0 0 0 0
7 28 2 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 28 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[5-(2-hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methylimidazo[4,5-c]quinolin-2-one
4.2 InChl
InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1
4.3 InChlKey
ACCFLVVUVBJNGT-AWEZNQCLSA-N
4.4 Canonical SMILES
CC(CN1C2=C3C=C(C=CC3=NC=C2N(C1=O)C)C4=CC(=CN=C4)C(C)(C)O)OC
4.5 lsomeric SMILES
C[C@@H](CN1C2=C3C=C(C=CC3=NC=C2N(C1=O)C)C4=CC(=CN=C4)C(C)(C)O)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
