3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-4.7890 -3.9205 -3.3815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2611 -3.5373 1.4447 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2618 -2.3902 2.9905 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1137 -3.7349 1.7246 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 1.3453 -1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1281 2.8332 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 2.3871 -0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4977 0.1235 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4971 -0.3747 4.9466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 1.3336 -0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5304 2.3338 0.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9584 -0.0344 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8186 1.2013 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 3.7420 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 -1.0101 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 2.6535 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9093 2.6376 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 0.6919 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 1.5896 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 2.9341 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7397 3.6455 -2.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 -1.8774 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 -1.0429 -2.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 0.5706 2.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1890 1.4685 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 0.9590 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5545 -2.7774 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9472 -1.9430 -3.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 -2.8102 -2.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3729 0.3191 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 0.0491 3.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5075 -0.4499 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7601 -1.4862 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 -1.7186 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 -0.8930 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 -2.8175 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9641 1.7422 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2026 1.9852 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 -0.4927 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 0.0937 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5402 2.2720 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9119 3.7538 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3186 4.4231 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4621 4.1549 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 0.3872 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 1.9879 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 2.7685 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 2.3039 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4392 3.9732 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 3.6988 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5512 4.6502 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 3.3443 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 -1.8817 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 -0.3703 -3.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1707 1.7707 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9119 0.8706 2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1272 -3.4502 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0464 -1.9569 -4.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1822 -0.2548 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 -2.1015 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 -1.0254 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 36 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 17 2 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 30 2 0 0 0 0
8 35 1 0 0 0 0
9 31 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
18 24 2 0 0 0 0
18 45 1 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
23 28 2 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
33 34 1 0 0 0 0
33 60 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide
4.2 InChl
InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
4.3 InChlKey
QLYKJCMUNUWAGO-GAJHUEQPSA-N
4.4 Canonical SMILES
CC(C(CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F
4.5 lsomeric SMILES
C[C@@H]([C@@H](CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(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
