3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
1.6649 -0.0394 0.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 -2.0639 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9845 -1.3354 0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8939 0.8571 -1.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 1.1378 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 0.2265 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3730 0.8221 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -0.1023 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5167 1.4646 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 0.2454 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 -0.3928 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 1.1741 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 0.6489 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9728 -1.1106 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 0.1789 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 0.8340 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3811 -0.9072 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0682 0.3974 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6954 -1.3439 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 -0.6915 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 1.0777 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9597 2.1903 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 0.0447 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 -0.6028 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 2.1877 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -1.1169 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 1.7093 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 1.7326 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 0.4404 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7114 1.7419 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4163 1.0956 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3970 1.6818 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 -1.4247 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 0.9050 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0619 -2.1923 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5622 -1.0317 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 -2.9273 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 25 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-(4-phenylmethoxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1
4.3 InChlKey
KAFHLONDOVSENM-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)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
7. 相关靶点
8. 相关疾病
