3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
1.3395 1.4843 -0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 -0.9233 0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4348 1.6917 1.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 -2.2449 -0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 -0.3595 0.0954 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5294 0.5874 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -2.1367 0.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 1.3423 -0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 2.8482 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -1.7684 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 3.7393 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9386 3.1702 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 2.9979 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 -1.2047 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 -1.7516 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0297 -3.1819 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 -0.8453 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 1.0048 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 -1.2693 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4393 0.0141 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -0.4826 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 -1.7968 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9064 -2.5690 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 1.6538 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8495 4.7830 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3237 3.7498 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 3.4331 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 4.2028 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 2.4986 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 3.0171 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 3.9279 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 2.1661 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 3.0489 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4600 -1.8003 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7536 -0.1727 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 -1.1709 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 -2.1320 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 -0.7322 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 -2.3730 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9469 -3.7826 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 -3.7436 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 -3.1612 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0369 -2.1846 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5395 0.5883 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0184 -3.6140 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0975 2.6229 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 17 2 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 24 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(1H-imidazo[4,5-c]pyridin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
4.2 InChl
InChI=1S/C16H22N4O4/c1-15(2,3)23-13(21)20(14(22)24-16(4,5)6)12-11-10(7-8-17-12)18-9-19-11/h7-9H,1-6H3,(H,18,19)
4.3 InChlKey
AWVYKMMHNCVOHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C1=NC=CC2=C1N=CN2)C(=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
