3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-7.8561 2.6423 0.0691 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2276 0.6059 -0.6189 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.7804 0.9778 1.4830 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2489 -2.4258 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6715 -0.2038 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 -0.8361 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 0.1207 -0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6460 1.4107 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8671 1.7306 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5142 0.5211 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3116 0.9223 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1660 1.6673 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2080 -0.2798 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 1.2104 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -0.7367 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8134 0.0083 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4779 -0.4805 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 -1.3684 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2982 -1.4894 -0.8067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7570 -1.1720 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 -1.1387 -2.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6242 -2.1943 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 -1.8693 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3775 -0.5504 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 0.3985 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 1.1748 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4810 1.3547 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1724 2.0482 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5024 2.5752 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0704 1.5606 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1455 -0.4488 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5838 0.5539 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2323 2.6075 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0926 -0.8684 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 1.7989 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8918 -1.6752 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5795 -1.0680 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 0.3742 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -2.5707 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2649 0.0688 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 -1.6391 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -1.4439 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0863 -0.0595 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2911 -3.2214 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6648 -2.6466 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6483 1.4520 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4485 1.7937 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8246 1.4983 -1.0988 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 18 2 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 40 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 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-cyclopropylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
4.2 InChl
InChI=1S/C20H21F3N2O2/c1-13(18-9-8-17(11-24-18)27-12-20(21,22)23)25-19(26)10-14-2-4-15(5-3-14)16-6-7-16/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3,(H,25,26)/t13-/m1/s1
4.3 InChlKey
GEYDMBNDOVPFJL-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)CC2=CC=C(C=C2)C3CC3
4.5 lsomeric SMILES
C[C@H](C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)CC2=CC=C(C=C2)C3CC3
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
