3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
8.1452 -2.8522 -0.3316 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2943 -2.3177 1.5904 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0003 -3.0139 -0.0125 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.3770 -1.4165 -1.2950 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.7997 0.6037 -1.8329 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 -1.0819 -2.5038 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1822 0.4506 0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 1.0695 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 1.3375 0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 0.4483 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 1.1720 1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 1.2341 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3248 1.9569 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 0.3191 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 2.0896 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 1.2151 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6594 1.2600 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8388 -0.0502 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5298 1.8012 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8886 -0.8190 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2934 1.2287 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5796 1.0325 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7590 -0.2777 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5242 0.3705 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0804 -2.2200 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3092 0.2887 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 -0.3467 2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4524 -0.5104 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0259 -1.1457 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8108 -1.2275 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2914 -0.5985 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9404 0.4384 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 -0.5944 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 0.1756 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 1.6964 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4954 2.2301 -1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3592 0.7108 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 1.9655 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 3.0002 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0938 -0.0567 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -0.5750 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4076 3.0240 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8280 2.3818 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 1.6132 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 2.0561 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 -0.4798 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4020 2.8204 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 1.6210 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4280 2.0877 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2572 1.4540 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5824 -0.8607 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 0.8451 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -0.2929 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3044 -1.7045 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6974 -1.8554 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 31 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
19 47 1 0 0 0 0
20 23 2 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
4.2 InChl
InChI=1S/C22H24F6N2O/c23-21(24,25)19-5-1-3-17(13-19)15-30-9-7-29(8-10-30)11-12-31-16-18-4-2-6-20(14-18)22(26,27)28/h1-6,13-14H,7-12,15-16H2
4.3 InChlKey
UDKDJEBYTLAKEE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCC2=CC(=CC=C2)C(F)(F)F)CC3=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
