3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 0 0 0 0 0 0999 V2000
1.5329 -5.9057 0.1889 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0429 -1.9939 -1.0984 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.0556 -2.3617 -0.3306 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.3313 -2.8136 0.9337 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 -5.6296 1.5855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2389 -7.1105 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 4.4450 -0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8901 -0.6322 0.5322 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 -1.9822 -0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7418 3.3401 0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 2.7784 0.7729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5273 4.7809 -0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 2.4866 0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6507 3.9424 -0.9183 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4073 -4.5173 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -3.2248 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8039 -4.4191 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 -2.0120 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5597 -3.2006 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4060 -0.7402 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 -5.8706 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8549 0.2969 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 -0.5399 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 1.5343 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2393 0.6978 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 1.7348 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 2.6432 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 4.5297 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 3.6892 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9363 5.3703 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6140 3.5270 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 2.7861 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 1.9082 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4896 0.7133 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9157 2.2491 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 -0.1407 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0009 1.3951 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8304 0.2002 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8120 -1.9540 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 -4.6967 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4553 -3.0889 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6540 -3.2491 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3813 -5.3256 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -4.3498 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4420 -2.0486 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 -1.1118 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7919 -3.3431 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5078 -3.1314 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5421 -6.7986 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 -5.0245 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 -5.8142 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9353 0.1408 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0477 -1.3196 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1657 0.8553 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 2.6938 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 2.2781 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6379 3.4229 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3078 5.7084 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 4.8264 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 6.2597 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 0.4202 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0869 3.1712 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4298 -1.0651 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9769 1.6653 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 39 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 2 0 0 0 0
12 28 2 0 0 0 0
12 29 1 0 0 0 0
13 31 2 0 0 0 0
13 32 1 0 0 0 0
14 32 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 61 1 0 0 0 0
35 37 2 0 0 0 0
35 62 1 0 0 0 0
36 38 2 0 0 0 0
36 63 1 0 0 0 0
37 38 1 0 0 0 0
37 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[5-methyl-1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
4.2 InChl
InChI=1S/C25H25F3N6O4S/c1-16-29-23(24-30-22(32-38-24)18-6-8-20(9-7-18)37-25(26,27)28)31-34(16)15-17-4-3-5-19(14-17)33-12-10-21(11-13-33)39(2,35)36/h3-9,14,21H,10-13,15H2,1-2H3
4.3 InChlKey
HWJWNWZJUYCGKV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=NN1CC2=CC(=CC=C2)N3CCC(CC3)S(=O)(=O)C)C4=NC(=NO4)C5=CC=C(C=C5)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
