3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
3.0895 0.9130 1.7947 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 1.7650 -2.2438 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 2.3531 -0.6514 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 0.2457 -1.0210 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 2.1332 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 -0.2161 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -1.1998 0.3801 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 1.1484 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2925 1.6841 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 -0.1443 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 -2.5321 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 0.7487 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 1.8275 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -2.7311 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3672 1.8039 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 1.4944 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 1.5464 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 1.2109 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 1.2370 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1984 -2.4456 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 -3.1982 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 1.4675 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -2.6302 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 -3.3826 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -3.0986 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 0.9770 1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2161 1.8829 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 2.6557 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 -2.7268 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 -3.2382 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 -1.0448 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3981 1.2081 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3438 -0.2022 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5795 0.5403 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 2.0259 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 1.5787 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 1.0194 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -2.0820 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -3.4200 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1630 -2.4076 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9646 -3.7458 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 -3.2406 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 10 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide
4.2 InChl
InChI=1S/C18H17F4NO2/c1-2-16(17(24)23-11-12-6-4-3-5-7-12)25-13-8-9-15(19)14(10-13)18(20,21)22/h3-10,16H,2,11H2,1H3,(H,23,24)
4.3 InChlKey
FFQPZWRNXKPNPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C(=O)NCC1=CC=CC=C1)OC2=CC(=C(C=C2)F)C(F)(F)F
4.5 lsomeric SMILES
-
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
