3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 0 0 0 0 0 0999 V2000
-11.8407 -3.7982 0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4125 0.7721 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 2.6875 1.1217 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6257 -3.7523 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 1.1055 1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6562 -2.1236 -0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5106 -0.8201 0.8840 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0122 -1.3040 -1.2277 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5255 1.4054 -0.7824 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9256 -2.5872 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 2.9669 -0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9260 -4.5233 -0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8129 -4.1746 -1.8458 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5530 -1.7789 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3788 -2.9203 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0921 -0.9184 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1380 -3.0512 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9689 -4.1653 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9402 -0.3866 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4980 0.0380 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1678 -0.8826 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 -1.6013 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2052 -0.2840 -0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 1.0350 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 1.0339 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8155 -2.6570 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3764 0.0347 2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 0.4248 -1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8512 1.6785 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3453 1.6957 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4674 0.6439 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 1.5740 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8158 -3.8274 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9925 1.9652 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1147 0.9134 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1666 3.3130 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 1.8555 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1267 3.4645 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 2.8231 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 4.4443 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 4.5957 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 5.0856 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3715 -1.1388 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0207 -1.2404 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1851 -2.3250 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7005 -3.2336 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6850 -1.1448 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8487 -0.1403 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3600 -3.6805 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8521 -2.7940 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5582 -4.7280 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1855 -4.8331 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1854 -1.1808 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2752 -0.1029 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4288 -1.9206 2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4380 -0.5922 2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0604 1.2881 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0741 1.0828 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8755 -0.0760 3.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1078 -0.1680 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 0.2386 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8182 1.9951 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0114 0.1538 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 2.4470 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6567 0.6103 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6831 1.9450 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0953 3.5350 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 4.8324 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5674 5.1051 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8403 -5.0351 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9852 -3.6040 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 5.9665 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 29 1 0 0 0 0
3 36 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 37 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 22 2 0 0 0 0
8 23 1 0 0 0 0
9 28 1 0 0 0 0
9 29 2 0 0 0 0
10 26 2 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 67 1 0 0 0 0
12 33 2 0 0 0 0
13 33 1 0 0 0 0
13 70 1 0 0 0 0
13 71 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
21 27 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
23 28 2 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 29 1 0 0 0 0
25 57 1 0 0 0 0
26 33 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
30 34 1 0 0 0 0
30 62 1 0 0 0 0
31 35 2 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 39 1 0 0 0 0
36 40 2 0 0 0 0
38 39 2 0 0 0 0
38 41 1 0 0 0 0
39 66 1 0 0 0 0
40 42 1 0 0 0 0
40 68 1 0 0 0 0
41 42 2 0 0 0 0
41 69 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-(2-morpholin-4-ylethoxy)benzamide
4.2 InChl
InChI=1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)
4.3 InChlKey
YOVNFNXUCOWYSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=CC(=NC=C2N=C1C3=NON=C3N)OC4=CC=CC(=C4)NC(=O)C5=CC=C(C=C5)OCCN6CCOCC6
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
