3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
-1.1860 2.8474 -0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 0.2627 1.4579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 3.6783 0.3809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 0.3405 -0.3974 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 -0.8467 1.0169 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 -2.4018 -0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 -2.4959 -0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 1.2752 0.1550 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7792 1.0614 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3075 -0.3353 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6769 -0.0912 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5165 -1.0680 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 2.7118 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -1.2771 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 -1.5519 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 -2.1094 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 1.1291 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7571 1.2664 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 1.7771 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 0.0485 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8261 -0.5680 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 -1.9188 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -0.3985 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3766 -0.7034 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4303 -2.0411 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 -1.2302 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 -2.7585 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8249 -2.0401 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3455 -2.7694 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 3.7886 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 30 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 14 1 0 0 0 0
6 16 2 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
14 26 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
4.2 InChl
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)
4.3 InChlKey
CQOVPNPJLQNMDC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
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