3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
4.9676 -0.1847 2.3216 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.1026 3.2237 -2.2550 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.5509 1.1418 0.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -3.5850 -1.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 -0.9780 -0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 -0.7997 0.4392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 0.4144 -1.1505 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -0.3593 -0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 -2.9646 -1.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 2.7447 -0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9424 -2.6937 -0.7363 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9110 1.5193 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 0.3273 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -0.7012 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3450 -1.9084 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 1.0680 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0599 -1.7114 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4848 0.6487 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 2.9912 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 1.3168 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0629 0.7515 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -2.8313 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3141 -1.5477 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 2.2961 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 -0.1609 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 1.9826 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5410 -1.5019 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4138 -2.4726 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4089 1.0907 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7771 0.5604 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7535 -0.3659 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9358 3.3571 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 3.1468 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 3.6126 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6467 1.8438 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9313 0.2765 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1246 1.7102 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1115 -3.4242 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7315 -3.5324 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 -2.3108 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 0.4397 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4254 2.4247 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 24 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 25 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 23 1 0 0 0 0
8 25 1 0 0 0 0
8 41 1 0 0 0 0
9 17 2 0 0 0 0
10 24 2 0 0 0 0
10 26 1 0 0 0 0
11 23 2 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
15 22 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 24 1 0 0 0 0
17 23 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 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
20 37 1 0 0 0 0
21 26 2 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[4-(7-bromo-4-chloro-1-ethylimidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-yl]carbamate
4.2 InChl
InChI=1S/C15H16BrClN6O3/c1-5-23-10-7(16)6-18-11(17)8(10)19-13(23)9-12(22-26-21-9)20-14(24)25-15(2,3)4/h6H,5H2,1-4H3,(H,20,22,24)
4.3 InChlKey
QFUSEVRLTYWXTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C(=NC=C2Br)Cl)N=C1C3=NON=C3NC(=O)OC(C)(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
