3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-7.7073 -1.2813 0.0636 S 0 0 0 0 0 0 0 0 0 0 0 0
4.1002 -1.5301 -2.2470 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 4.7162 0.2367 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 3.6052 2.0451 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 4.2796 0.7222 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -0.4351 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4995 -0.4684 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1530 -1.4696 -1.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2371 -1.8658 0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 1.4941 0.4562 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2907 -2.2687 3.3403 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 -2.9428 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -4.3401 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 -3.9363 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 0.2924 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8200 -0.6794 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 -2.5701 2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1472 0.5922 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2264 -0.6266 -2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 2.4699 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7204 -0.2757 -4.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8660 -1.3176 -2.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 1.9156 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 3.7762 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 1.7757 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1380 1.5644 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1388 0.9057 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 1.2662 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4363 1.0547 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4853 0.3762 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9607 -0.3472 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 0.5902 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0820 -0.6430 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2591 -0.8568 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6064 0.0804 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 -2.9003 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -4.5083 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -5.0241 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6146 -4.3496 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4933 -3.8357 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2315 -1.9962 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -0.1844 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 1.2844 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1270 1.0902 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 1.9089 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 2.7786 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8101 -1.1758 -4.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0472 0.4273 -4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7180 0.1736 -4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 -1.7425 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -0.6338 -3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -2.1625 -3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2001 2.0657 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 1.6449 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 1.1980 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8460 0.7543 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3461 -0.5661 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 1.1719 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6053 -1.4286 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2296 0.2584 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1308 -2.8018 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8794 -3.5008 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5301 -3.3567 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 33 1 0 0 0 0
1 36 1 0 0 0 0
2 19 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 24 1 0 0 0 0
6 16 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 41 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 45 1 0 0 0 0
11 17 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 28 1 0 0 0 0
25 53 1 0 0 0 0
26 29 2 0 0 0 0
26 54 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
32 35 2 0 0 0 0
32 58 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
4.2 InChl
InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
4.3 InChlKey
FWIVDMJALNEADT-SFTDATJTSA-N
4.4 Canonical SMILES
CC(C)(CC(C(=O)NC1(CC1)C#N)NC(C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F
4.5 lsomeric SMILES
CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](C2=CC=C(C=C2)C3=CC=C(C=C3)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
