3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
0.4987 2.6252 -0.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -1.5823 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 -1.2151 1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 0.0949 1.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6383 1.6909 0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 0.6041 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9402 0.8607 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5157 1.6342 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 0.2127 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 -0.8079 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7579 0.9123 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8685 1.1352 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6872 0.9078 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -1.0813 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 0.2309 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7241 0.3090 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5096 -1.6803 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -0.9851 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 0.6360 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -1.0111 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2067 -0.2006 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 -1.8477 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2559 -1.4426 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 0.6644 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 1.9410 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 0.5351 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 1.3830 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 2.6384 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 2.1834 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4609 0.9826 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 1.9155 -1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9968 -1.6334 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2108 0.8500 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8302 -2.6877 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9425 -1.4514 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8164 3.4299 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 1.6004 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 -1.3387 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -2.4873 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0244 0.1146 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2434 -2.8151 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1120 -2.0942 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 36 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzyl-3-[hydroxy-(2-phenylacetyl)amino]propanoic acid
4.2 InChl
InChI=1S/C18H19NO4/c20-17(12-15-9-5-2-6-10-15)19(23)13-16(18(21)22)11-14-7-3-1-4-8-14/h1-10,16,23H,11-13H2,(H,21,22)
4.3 InChlKey
PONANXDRJJIGPG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(CN(C(=O)CC2=CC=CC=C2)O)C(=O)O
4.5 lsomeric SMILES
-
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
