3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-0.8331 -4.3478 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1814 -3.0052 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 1.4248 0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6046 -1.2245 0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8067 -0.7408 -0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6446 2.7702 -0.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8557 0.6478 -0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9797 -1.1808 -0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 -1.9441 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 -3.1966 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7562 -2.3170 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 0.1798 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2921 -4.0167 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 -3.1877 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9043 -1.8165 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0802 0.4532 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 1.2219 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3206 2.5242 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 1.7386 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2381 -0.8570 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 1.0832 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 2.1922 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4517 3.6102 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 3.4575 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8963 2.0241 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 3.0174 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5256 0.8684 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 2.8272 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9430 0.1488 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 1.6355 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 -1.1658 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 0.1852 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6656 -0.4534 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4754 -2.5561 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 -1.3560 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2983 -3.8769 0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 -2.9422 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5002 -1.4245 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4961 -2.8771 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 -3.4789 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 -4.9538 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 -3.5241 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 -2.6309 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5573 1.9993 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5567 -0.4603 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7098 -0.2897 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5398 -1.9052 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9197 0.1184 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8491 4.6150 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 4.3527 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2644 3.9413 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 0.0547 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 3.5893 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1771 0.2985 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3755 1.0093 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2753 -1.3495 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0650 -1.9693 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9748 -0.6443 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1979 0.0849 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7479 -0.4550 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4809 -0.8941 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3662 0.5987 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0162 -3.0862 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2719 -3.1201 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5564 -2.5665 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 15 2 0 0 0 0
3 30 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 27 1 0 0 0 0
7 30 2 0 0 0 0
8 31 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[6-[3-(dimethylamino)propoxy]pyridin-3-yl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
4.2 InChl
InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3
4.3 InChlKey
AOTRIQLYUAFVSC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4CCOCC4)C5=CN=C(C=C5)OCCCN(C)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
