3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-4.5175 2.4066 -0.4542 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5728 0.5825 -1.6362 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 0.6796 0.2532 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3448 -2.7443 0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6271 -2.1412 -1.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8530 -1.4820 -1.5810 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8773 -0.0422 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 0.4539 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8928 -3.3395 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -1.6812 -3.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7835 1.8254 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6708 -2.7228 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 0.8018 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4836 -2.7207 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -1.2466 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 -0.3811 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 2.6604 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8934 2.1505 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7205 2.3215 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -0.7991 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 0.1288 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 -0.3275 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6742 1.4775 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 0.5676 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1689 1.0391 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 1.4868 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4670 1.0464 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6478 -2.0679 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 -2.1055 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 -3.2605 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7446 -4.4100 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1323 -2.7490 -3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0124 -1.2118 -3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2622 -1.2615 -3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -2.8833 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 -3.2346 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 0.4288 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8801 -1.4393 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 3.7174 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1482 2.8062 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 3.3723 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 -1.5137 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -0.5266 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -0.6584 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3932 1.8738 2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4426 1.7545 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4539 2.5553 0.6966 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 14 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 11 1 0 0 0 0
8 16 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 19 2 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
4.2 InChl
InChI=1S/C22H20F3NO/c1-15(19-11-5-8-17-7-2-3-10-20(17)19)26-21(27)13-12-16-6-4-9-18(14-16)22(23,24)25/h2-11,14-15H,12-13H2,1H3,(H,26,27)
4.3 InChlKey
GDEHAOJGPHEOSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC=CC2=CC=CC=C21)NC(=O)CCC3=CC(=CC=C3)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
