3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-7.7113 0.5285 -1.5399 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.0416 2.1103 -0.2072 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9967 0.3298 0.6126 F 0 0 0 0 0 0 0 0 0 0 0 0
1.6891 -0.1532 0.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9364 -0.9719 -0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7909 -1.2652 -0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2525 -0.7908 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6198 0.6153 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 -1.6599 -0.1631 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 0.0485 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8989 0.2229 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5059 -0.0057 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 -0.2372 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4342 0.9214 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 -1.4811 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 -0.4078 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8114 0.8361 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -1.5665 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3462 0.2312 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 2.2621 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5571 -2.7323 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1797 1.2172 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 -0.4960 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3743 0.5245 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6613 1.0817 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 0.0887 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1044 0.7495 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1051 0.8681 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 -0.8678 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7396 -0.5863 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6726 1.1633 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 0.9163 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 -0.8515 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 1.7492 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0821 -2.5464 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9650 2.2254 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 2.6210 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5477 3.0003 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 -2.8783 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 -2.7005 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 -3.6115 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9783 2.2754 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6048 2.1685 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9557 0.6531 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4501 0.8658 -0.3091 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 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 24 2 0 0 0 0
8 23 1 0 0 0 0
8 26 2 0 0 0 0
9 23 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
24 25 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
4.2 InChl
InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
4.3 InChlKey
KQOXLKOJHVFTRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)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
