3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 1 0 0 0 0 0999 V2000
1.0601 -2.5715 -0.9171 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 2.2902 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 1.9731 0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 0.2481 1.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0551 -0.1604 -0.1841 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 -0.7580 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2429 -2.2857 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3501 0.0564 0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3456 -3.0389 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 -2.7934 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 1.5366 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 -0.0450 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3418 -0.3251 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -0.2027 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 3.6937 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8326 -0.4985 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 4.3779 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6967 -1.4965 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 -0.5223 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 -0.4247 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 -0.2107 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 -2.7081 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -2.8808 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 -4.1137 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 -2.4362 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0582 -3.8874 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9878 -2.4992 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 -0.3425 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2361 -1.3369 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 0.3810 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6441 -0.8734 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 0.8148 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1278 4.1029 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 3.8547 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 0.1502 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1386 3.9664 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0138 4.2090 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1254 5.4546 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5315 -1.6549 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5888 -2.1689 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate
4.2 InChl
InChI=1S/C13H22FNO3/c1-5-7-8-11(16)15-10(9-13(3,4)14)12(17)18-6-2/h5,10H,1,6-9H2,2-4H3,(H,15,16)/t10-/m0/s1
4.3 InChlKey
HWSFRFALWWYHTN-JTQLQIEISA-N
4.4 Canonical SMILES
CCOC(=O)C(CC(C)(C)F)NC(=O)CCC=C
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC(C)(C)F)NC(=O)CCC=C
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
