3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
1.0595 -1.5741 4.2524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 -2.3271 -1.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 1.9902 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 0.8999 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 1.2757 -0.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1910 -0.8294 -0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -0.5524 1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 0.4357 -1.6075 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8255 -2.4558 2.6204 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 -0.1083 -1.3292 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8313 2.0559 -0.8889 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 2.5537 0.7344 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -1.4474 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 -0.3103 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 -0.7412 -1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 -1.2604 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 2.8718 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 -2.1303 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -1.9254 -2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8839 -2.4226 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 -0.4828 -2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 0.4365 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3488 -2.0470 -2.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 3.8510 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 3.6169 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7547 2.0385 1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -1.7823 2.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 -2.6093 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 1.2356 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7655 1.7449 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0345 -0.4730 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6041 0.0795 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -2.5566 -3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5166 -2.0242 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3306 -1.8296 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 -3.4725 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9611 -0.3770 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5063 -0.1747 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 -2.3093 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 -1.9511 -3.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7441 -2.8843 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 3.4342 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 4.2373 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5722 4.7062 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 2.9130 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 4.1776 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 4.3168 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 1.1583 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 1.6795 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 2.6317 2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 -3.1837 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 0.5173 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 2.2637 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4481 3.5036 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 29 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 14 2 0 0 0 0
7 16 1 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
8 52 1 0 0 0 0
9 27 2 0 0 0 0
9 28 1 0 0 0 0
10 22 2 0 0 0 0
11 30 2 0 0 0 0
12 30 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 27 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 28 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 30 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl]carbamate
4.2 InChl
InChI=1S/C18H24ClN7O4/c1-5-26-13-10(28-8-6-7-21-17(27)29-18(2,3)4)9-22-14(19)11(13)23-16(26)12-15(20)25-30-24-12/h9H,5-8H2,1-4H3,(H2,20,25)(H,21,27)
4.3 InChlKey
NZDWCOGGFBVNMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C(=NC=C2OCCCNC(=O)OC(C)(C)C)Cl)N=C1C3=NON=C3N
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
