3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-6.5072 3.6682 -0.3970 Br 0 0 0 0 0 0 0 0 0 0 0 0
7.3436 -0.7986 0.8801 F 0 0 0 0 0 0 0 0 0 0 0 0
9.0538 0.0766 -0.1616 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8741 -1.4702 -1.1576 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 1.3034 1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9834 0.6180 -0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -1.2997 0.8021 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8035 -0.2723 1.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 -1.9669 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 -0.3641 0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 1.7222 1.0832 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0146 -1.2411 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8394 -0.3913 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9522 -2.3027 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -0.7256 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8000 0.9992 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6410 -0.9971 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5973 -3.5580 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 0.0658 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 0.6682 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 0.6860 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5624 1.7840 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4033 -0.2123 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3642 1.1783 -1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 -0.4416 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 1.7607 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6623 0.6337 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8528 -0.4589 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1177 1.7435 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8019 -0.4075 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0747 -0.8407 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4130 -2.2599 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1784 1.4696 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6818 -2.0791 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 -4.1106 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8752 -4.2041 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 -3.3645 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0275 -0.6839 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9641 1.7753 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 -1.3075 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 2.6425 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 -1.3266 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 2.5971 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 27 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 15 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 19 2 0 0 0 0
10 21 1 0 0 0 0
11 21 2 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
16 33 1 0 0 0 0
17 23 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 28 1 0 0 0 0
25 40 1 0 0 0 0
26 29 2 0 0 0 0
26 41 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[1-[(3-bromophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
4.2 InChl
InChI=1S/C19H13BrF3N5O2/c1-11-24-17(26-28(11)10-12-3-2-4-14(20)9-12)18-25-16(27-30-18)13-5-7-15(8-6-13)29-19(21,22)23/h2-9H,10H2,1H3
4.3 InChlKey
WLHONMHYHZLRGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=NN1CC2=CC(=CC=C2)Br)C3=NC(=NO3)C4=CC=C(C=C4)OC(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
