3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 1 0 0 0 0 0999 V2000
1.6656 -2.0436 -0.6971 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -0.4274 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 2.7435 -0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 2.9845 0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3554 0.6441 1.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 0.1964 -0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6941 -1.4374 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 0.0802 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 0.7668 0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3370 -0.5126 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 -1.8105 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9904 -1.9958 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4071 2.2625 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8533 0.9036 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1818 -1.2127 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3215 -1.3236 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 0.1820 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 0.2558 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 0.5685 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 0.6692 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5902 -1.5553 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6889 -2.8923 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 -1.3085 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0497 -1.7887 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 -3.0851 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 -1.5668 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2233 -0.1768 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 1.5671 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 0.8991 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 1.3725 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7839 -2.2107 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 -0.6573 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2261 -1.3166 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9425 -0.7835 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3376 -1.6382 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 -2.2261 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 3.7095 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 13 2 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
4.2 InChl
InChI=1S/C11H20FNO4/c1-10(2,3)17-9(16)13-7(8(14)15)6-11(4,5)12/h7H,6H2,1-5H3,(H,13,16)(H,14,15)/t7-/m0/s1
4.3 InChlKey
RNHJCMLXWLYJPF-ZETCQYMHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(C)(C)F)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC(C)(C)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
