3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
7.4070 -0.2339 0.7257 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 2.4119 -1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9258 2.0027 0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6373 0.1057 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0751 0.0807 0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 -1.9145 -0.2914 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6154 -2.9227 -0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7964 -0.3085 -0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.0522 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2127 -0.6573 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6130 -0.7275 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1243 -0.0709 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 1.4929 0.4615 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0003 -0.7556 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 -0.1313 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5415 0.4885 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5725 -1.9923 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -0.5662 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 2.3144 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 1.7559 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 -1.7197 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 -3.0787 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 0.6844 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 -1.5706 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -0.3353 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 0.7908 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5821 -0.2518 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 3.1071 -2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3146 0.1354 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -0.5160 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9755 0.5565 2.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3520 -0.9705 -2.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 2.8489 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5772 0.9855 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 -0.6246 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6553 -1.8017 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1311 -1.1059 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4692 0.5030 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0855 1.8728 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0351 0.9188 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7311 -0.6791 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9376 0.3903 2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5617 1.5530 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1754 3.3313 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4690 1.8925 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 0.9709 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 1.7945 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9160 2.7286 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -4.0752 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4835 1.5940 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1709 -2.4457 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 3.1850 -3.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 4.1173 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 2.5594 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 0.1167 2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 0.2439 3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 1.6457 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1393 -2.0441 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2370 -0.7888 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 -0.4443 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6997 3.7501 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8689 2.3540 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 3.1415 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 26 1 0 0 0 0
3 33 1 0 0 0 0
4 8 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 10 2 0 0 0 0
6 17 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 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
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
4.2 InChl
InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1
4.3 InChlKey
HYPXHDJBILNWLI-CQSZACIVSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)C5CCOCC5)C(C)COC)OC
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)C5CCOCC5)[C@H](C)COC)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
