3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-2.9273 1.7622 -1.7475 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 1.7838 0.5697 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 1.2948 -0.5762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 -2.9040 -0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 0.4162 1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 -4.2979 0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 -0.7958 -0.4584 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4856 2.5083 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 -2.0094 0.1364 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6758 -2.3342 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 2.1907 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 3.4565 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3077 3.1037 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 -1.2282 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 0.3122 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6638 -3.1822 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8369 -0.2305 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -1.2309 1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 0.7915 -0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 -0.2091 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4971 0.8020 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6996 -1.8729 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 -2.5402 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -3.2653 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 1.5131 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1817 3.1092 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3527 1.7339 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 3.6473 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 3.0116 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 4.4162 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 2.6047 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 4.1503 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3922 3.0769 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 -0.7653 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 -0.2296 -2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2657 -2.0128 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8951 -0.1999 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2889 -3.6885 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(3,4-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
4.3 InChlKey
CYAOPVHXASZUDE-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1)F)F)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)F)F)C(=O)O
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
