3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
2.5019 1.7212 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 -0.3736 1.4924 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 -1.5385 -0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 -1.8513 -0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 -0.6780 -0.5614 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9227 -1.7964 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 0.5983 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3629 -0.8362 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9250 -0.7051 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 0.3813 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -0.7917 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 1.3953 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7171 0.2225 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 1.3159 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 2.9363 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 -0.6528 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -1.9216 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 -2.7558 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 0.6829 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 0.5932 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 -1.8790 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 -1.7936 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 -2.6910 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3145 0.4541 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7446 -1.6379 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9621 2.2464 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 0.1611 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5049 2.1055 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 2.9435 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 3.7622 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 3.0797 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-N-benzyl-3-methoxypropanamide
4.2 InChl
InChI=1S/C11H16N2O2/c1-15-8-10(12)11(14)13-7-9-5-3-2-4-6-9/h2-6,10H,7-8,12H2,1H3,(H,13,14)/t10-/m1/s1
4.3 InChlKey
WPLANNRKFDHEKD-SNVBAGLBSA-N
4.4 Canonical SMILES
COCC(C(=O)NCC1=CC=CC=C1)N
4.5 lsomeric SMILES
COC[C@H](C(=O)NCC1=CC=CC=C1)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
7. 相关靶点
8. 相关疾病
