3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-1.4315 2.8359 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 3.6603 0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 0.3152 1.5125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 0.3304 -0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 -0.7147 0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 -2.5625 -0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8032 -2.4287 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 1.2561 0.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5365 1.0077 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -0.3857 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2506 2.6957 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 -0.0657 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8747 -1.5149 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7920 -1.0404 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1413 -2.0469 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 0.1436 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -1.4852 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 1.1252 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 1.7455 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4220 1.1777 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 0.0229 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 -1.6483 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 -0.5517 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 -1.9086 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 -2.5862 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 -0.4517 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0028 0.9016 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 0.6069 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 -0.6192 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 -1.9629 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6775 3.7786 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1817 -1.9827 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 -2.6758 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 31 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 15 2 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 13 2 0 0 0 0
12 14 1 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
4.2 InChl
InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
4.3 InChlKey
MYYIAHXIVFADCU-QMMMGPOBSA-N
4.4 Canonical SMILES
CN1C=NC=C1CC(C(=O)O)NC(=O)CCN
4.5 lsomeric SMILES
CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN
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
中文名称 |
英文名称 |
拉丁文名称 |
鸡内金 |
Chicken’s Gizzard Endothelium |
Gallus gallus domesticus |
鳗鲡鱼 |
Japanese Eel |
Anguilla japonica |
霞天膏 |
Concentrated Beef Extract |
Bos taurus domesticus |
7. 相关靶点
8. 相关疾病