3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
4.8837 -2.9800 0.3136 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -0.2024 -0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0504 3.2628 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 3.7927 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5950 -1.3276 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 0.8273 -0.9682 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4332 1.6258 -0.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9395 1.7862 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 1.0201 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 -1.3350 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 0.5107 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1324 2.9974 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 -1.6060 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0456 -2.5340 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7545 -0.9874 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 -0.3296 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2759 0.1894 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -0.3473 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 -0.9895 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -1.5263 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -1.8474 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2681 0.9787 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3694 2.5427 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 2.1886 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 0.0494 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 1.6735 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3494 1.5871 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -0.6746 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3795 -2.2659 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -2.1031 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 -3.3349 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 -2.9881 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1914 -2.2545 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3451 -1.8104 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9132 -0.0986 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1488 -0.7447 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 0.8485 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 -0.1067 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -1.2404 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7779 -2.1939 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 4.1506 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 12 2 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-4-6-12(16)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
4.3 InChlKey
CVADAENURLNNQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCC(CC1=CC=C(C=C1)F)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
