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
-5.0490 3.0001 0.2239 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 1.1758 0.0484 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 -2.9246 1.0664 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7122 -2.7838 -1.1003 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 -3.5423 0.0565 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8133 2.0635 -1.8062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7781 0.1030 -2.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 -0.9146 -0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4110 0.1317 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5031 -0.3891 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 0.6697 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4932 -1.1990 0.1807 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4604 0.0188 2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 1.8367 1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 -0.1717 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 0.7376 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 -2.6262 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 0.3885 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 0.2136 1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0779 1.3341 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2161 1.1591 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 1.7193 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 0.9372 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -1.1447 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 -0.9040 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0129 -1.1712 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 -1.7571 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 0.7472 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -0.3982 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 -0.7844 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 1.4925 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 2.5172 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 2.4383 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 0.0966 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 -0.2160 2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4145 1.7585 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6590 1.4481 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 2.4300 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
3 17 1 0 0 0 0
4 17 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 38 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 26 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 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
4.2 InChl
InChI=1S/C14H16BrF4NO2/c1-13(2,16)7-10(12(21)22)20-11(14(17,18)19)8-3-5-9(15)6-4-8/h3-6,10-11,20H,7H2,1-2H3,(H,21,22)/t10-,11-/m0/s1
4.3 InChlKey
QYMUMDZVQUNOMT-QWRGUYRKSA-N
4.4 Canonical SMILES
CC(C)(CC(C(=O)O)NC(C1=CC=C(C=C1)Br)C(F)(F)F)F
4.5 lsomeric SMILES
CC(C)(C[C@@H](C(=O)O)N[C@@H](C1=CC=C(C=C1)Br)C(F)(F)F)F
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
