3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 0 0 0 0 0 0999 V2000
8.0657 -2.1655 0.1192 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0382 -1.9289 0.8996 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3637 -2.6014 -1.1804 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 4.3198 1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8340 -0.4307 -0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1094 -4.7213 0.2589 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -2.2802 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 -1.0893 0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 3.1140 -0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 2.6466 -0.6916 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 2.4366 -0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 3.8671 1.0919 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 -5.8785 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 -7.1882 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 -6.3540 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -3.4498 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4051 -4.7005 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2249 -2.2679 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2876 -3.5607 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 -1.1045 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8084 -0.0200 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5506 1.1557 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2135 0.0707 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 2.3531 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7772 1.2101 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1247 4.2667 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 4.5745 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 3.5430 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4218 4.9540 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3953 3.4205 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 2.7534 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 1.9358 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3828 0.7835 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7438 2.2926 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 -0.0121 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 1.4970 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 0.3447 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8077 -1.7858 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -5.9320 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 -8.0961 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0499 -7.2557 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0205 -5.8679 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7486 -6.7012 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1949 -3.3061 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 -3.4583 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 -5.6476 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 -4.5977 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6871 -1.3448 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 -2.3174 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 -3.7497 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2004 -3.5346 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -0.0805 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1634 0.0611 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5667 2.0736 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8252 3.0727 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3839 2.1090 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 5.4249 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3304 5.8342 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1732 4.2964 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 5.2968 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 0.4795 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 3.1826 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 -0.9033 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8262 1.7793 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 38 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 20 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
10 28 2 0 0 0 0
11 30 2 0 0 0 0
11 31 1 0 0 0 0
12 31 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[1-[[2-(4-cyclopropylpiperazin-1-yl)pyridin-4-yl]methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
4.2 InChl
InChI=1S/C26H26F3N7O2/c1-17-14-22(25-31-24(33-38-25)19-2-6-21(7-3-19)37-26(27,28)29)32-36(17)16-18-8-9-30-23(15-18)35-12-10-34(11-13-35)20-4-5-20/h2-3,6-9,14-15,20H,4-5,10-13,16H2,1H3
4.3 InChlKey
CDJNNOJINJAXPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1CC2=CC(=NC=C2)N3CCN(CC3)C4CC4)C5=NC(=NO5)C6=CC=C(C=C6)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
