3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-3.1315 -1.9984 -0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9923 -1.3220 0.7557 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0507 0.9354 -0.8036 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 1.1781 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 0.8721 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 0.3004 -0.5743 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2809 0.3117 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -0.0853 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6495 1.5556 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 -0.3676 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 1.2733 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 0.0190 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 -1.0636 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 0.7285 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 -0.9745 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 0.4447 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5111 -1.2584 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4211 -0.5489 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 1.0742 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 2.2408 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 0.1602 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 -0.6180 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 2.3041 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -1.1198 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 1.8116 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9126 1.8399 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5009 1.1359 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 1.5060 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4520 -1.5375 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6767 0.9971 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8638 -2.0320 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4824 -0.7700 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -2.8790 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 33 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-(4-phenylphenyl)propanoic acid
4.2 InChl
InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m0/s1
4.3 InChlKey
JCZLABDVDPYLRZ-AWEZNQCLSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=CC=C(C=C1)C2=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
