3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
-1.5681 -4.2291 0.4133 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 0.6540 -0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 1.9290 -0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 -2.4824 -1.3222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -0.3492 1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 1.9563 0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 0.0252 -0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 0.7663 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 -0.5302 0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3302 0.1045 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 1.6249 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 1.4319 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -0.6362 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0479 -2.0227 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 0.0697 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 1.4291 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -2.9235 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 3.1824 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0268 -0.4036 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 -0.5579 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2184 0.2644 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 2.5188 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 1.1151 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 1.9556 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1053 2.4185 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 0.8417 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5217 1.5540 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 -0.6205 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 -1.3319 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -1.0734 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 0.3626 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -2.8141 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6828 -2.6714 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 3.0856 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4987 3.9545 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 3.4674 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 14 2 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 31 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 14 1 0 0 0 0
9 19 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 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 17 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
4.2 InChl
InChI=1S/C11H18FNO5/c1-11(2,3)18-10(16)13-7(8(14)6-12)5-9(15)17-4/h7H,5-6H2,1-4H3,(H,13,16)
4.3 InChlKey
MXOOUCRHWJYCAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(=O)OC)C(=O)CF
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
