3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.8911 5.3320 0.8284 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 -2.7720 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 0.0901 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4033 -1.0296 -0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2251 -1.5075 0.3249 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 -1.1060 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 0.3594 -1.1992 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -1.4254 -0.8512 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 -0.4555 -0.5677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0389 -2.0485 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 -2.4715 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 -0.4780 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 -1.3964 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4040 0.9609 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 -1.9610 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3620 -0.0387 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 1.9268 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 1.2980 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 3.2298 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 2.6010 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 3.5668 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 -1.7865 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1885 -0.8882 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5278 -0.6947 -1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 -2.9030 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 -1.2701 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4151 -3.3952 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 -2.6647 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 -1.5869 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2888 0.3940 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 1.6769 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 0.5825 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4366 -0.7075 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 3.9704 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 2.8476 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 -2.8179 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3792 -1.6963 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2527 0.6609 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 23 1 0 0 0 0
3 38 1 0 0 0 0
4 23 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 30 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(4-bromophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]acetic acid
4.2 InChl
InChI=1S/C15H15BrN4O3/c16-10-3-1-9(2-4-10)14-13-11(18-8-19-13)5-6-20(14)15(23)17-7-12(21)22/h1-4,8,14H,5-7H2,(H,17,23)(H,18,19)(H,21,22)
4.3 InChlKey
PUQRKXDWSIECNK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(C(C2=C1NC=N2)C3=CC=C(C=C3)Br)C(=O)NCC(=O)O
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
