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
1.6660 -2.0436 -0.6973 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -0.4275 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 2.7433 -0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 2.9842 0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3561 0.6439 1.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 0.1964 -0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6943 -1.4373 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 0.0804 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 0.7667 0.2074 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3371 -0.5124 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9905 -1.9949 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -1.8109 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 2.2622 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8533 0.9038 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 -1.2125 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 -1.3236 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 0.1819 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6973 0.2562 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 0.5687 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 0.6690 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0498 -1.7874 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 -3.0842 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 -1.5657 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -1.5559 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 -2.8928 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3414 -1.3090 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 -0.1767 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9448 0.8993 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 1.5673 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4733 1.3725 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 -1.3164 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 -0.6572 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 -2.2106 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 -1.6384 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9430 -0.7834 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 -2.2260 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5261 3.7091 -1.0287 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
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)
4.3 InChlKey
RNHJCMLXWLYJPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC(C)(C)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
