3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-7.8703 -2.6481 0.2439 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2633 -0.5279 0.5735 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7543 -1.2408 -1.4238 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2282 2.3911 -0.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6882 0.1671 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 0.8145 -0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 -0.0015 0.7415 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6169 -1.3160 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 -0.9149 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 1.6147 0.6327 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8191 -0.1638 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 0.2377 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1415 -1.6087 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2092 0.1544 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 -1.2330 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9716 0.5299 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 -0.1995 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6003 -1.7838 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7650 1.2786 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 1.2526 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0604 1.5060 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 2.1977 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9799 1.8324 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 0.5511 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4644 -0.3203 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 -1.1679 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4918 -1.4017 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4718 -2.1704 1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1919 2.6619 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 0.6645 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 -0.6544 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 -2.4435 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0936 0.7091 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 -0.1386 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 -1.7797 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9186 1.3659 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5193 0.6753 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1835 -0.5589 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5841 0.1307 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8702 -0.9720 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1644 -2.5937 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5244 -2.1593 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 2.1194 2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 1.8416 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 0.4720 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 3.1956 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6799 2.5488 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -1.3387 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4476 -1.8922 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8745 -1.3149 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 34 1 0 0 0 0
7 20 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 28 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
20 22 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-propan-2-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
4.2 InChl
InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)/t14-/m1/s1
4.3 InChlKey
IQIKXZMPPBEWAD-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)CC(=O)NC(C)C2=NC=C(C=C2)OCC(F)(F)F
4.5 lsomeric SMILES
C[C@H](C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)CC2=CC=C(C=C2)C(C)C
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
