3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 21 0 1 0 0 0 0 0999 V2000
2.1710 -1.4441 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6980 0.7592 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 1.5429 -0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -0.3827 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4914 -0.4731 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 0.1021 -0.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4212 -1.0696 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 1.0866 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -0.1213 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 -0.8771 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 0.0095 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 -1.5338 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 -0.3880 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 -0.5590 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0716 -2.1071 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -1.0841 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 1.6656 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 1.5734 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5269 1.1430 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 1.9055 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 2.0243 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1132 -1.5883 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 22 1 0 0 0 0
2 9 2 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-4-methylpentanoic acid
4.2 InChl
InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
4.3 InChlKey
ROHFNLRQFUQHCH-RXMQYKEDSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)O)N
4.5 lsomeric SMILES
CC(C)C[C@H](C(=O)O)N
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 |
| 山茱萸 |
Asiatic Cornelian Cherry Fruit |
Fructus Corni |
7. 相关靶点
8. 相关疾病