3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-7.1814 -0.5708 0.1030 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 -3.3825 0.0054 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 3.5769 -1.4628 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 3.5781 0.7091 F 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 3.2529 -0.4930 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4449 -1.9531 2.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 -1.1585 1.8572 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8863 0.6855 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5444 -1.4238 -1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5983 0.8298 0.6748 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 -0.6196 0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9192 -1.2130 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -2.7289 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8623 1.4847 -0.3965 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3781 1.1811 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -3.1699 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -3.1640 -2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 2.9819 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 -1.2427 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 0.4895 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 1.6036 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 0.6280 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 0.2105 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 1.3245 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 0.3377 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 -0.8067 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 1.2030 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4726 -0.2209 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6166 -1.0860 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 0.9236 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3586 -1.5509 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 -0.8799 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9912 -0.9986 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 -0.7528 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2480 1.1695 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 1.0667 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -3.0333 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1617 -4.2409 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 -2.6267 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5925 -2.7007 -3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2377 -2.8982 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 -4.2523 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3422 0.1714 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.1223 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 -0.3063 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 1.6380 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 -2.3652 3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6192 -1.5255 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2527 2.1205 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9903 -1.9895 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6121 1.6108 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4152 -1.8020 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0197 -0.9669 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7684 -2.4631 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 28 1 0 0 0 0
1 31 1 0 0 0 0
2 13 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 47 1 0 0 0 0
7 19 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C21H23F4NO4S/c1-20(2,22)12-17(19(27)28)26-18(21(23,24)25)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31(3,29)30/h4-11,17-18,26H,12H2,1-3H3,(H,27,28)/t17-,18-/m0/s1
4.3 InChlKey
WPRRUCZQBUTYOE-ROUUACIJSA-N
4.4 Canonical SMILES
CC(C)(CC(C(=O)O)NC(C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)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)C2=CC=C(C=C2)S(=O)(=O)C)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
