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
2.2595 -1.3753 -1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 0.2396 0.9669 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 0.1244 1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5199 -1.8484 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0673 1.3218 -2.2565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 0.9232 -0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6139 0.7369 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 -0.3409 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -0.2419 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1376 1.5506 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 -0.4136 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 0.3970 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1728 1.3790 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -0.7842 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -2.6708 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 1.0026 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5044 1.7394 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9253 -0.1711 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5130 -1.1824 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 -0.8775 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7576 2.3177 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0294 1.5119 -2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 0.5474 -2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 2.0133 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 -3.0888 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5691 -2.6258 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9017 -3.3230 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2337 0.7622 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 2.0740 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 0.7480 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 -0.1742 2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 13 2 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)/t8-/m0/s1
4.3 InChlKey
FGCXSFRGPCUBPW-QMMMGPOBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(CC(=O)O)N)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@H](CC(=O)O)N)OC
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
