3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-3.6508 0.4891 -0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3567 -2.3289 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6614 1.8654 -1.5218 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 -0.7627 -0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 2.2883 -1.3722 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2669 0.4704 -0.7895 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0381 -1.7779 0.8363 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 -0.0658 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4635 -0.0309 0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7648 -1.5199 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6578 -0.9593 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9868 -2.3893 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7897 0.8132 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 0.6638 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5495 1.2712 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8021 1.4563 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 -0.6732 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 1.3126 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 1.3200 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 1.4096 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 2.7583 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 -2.0027 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7760 2.3157 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 0.3693 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 2.3604 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 0.4141 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4398 -2.9236 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -3.1176 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0337 3.1733 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3348 -2.0362 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 -4.1630 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8138 0.3436 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7375 0.9930 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6408 -0.3282 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -1.9341 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5418 -1.5553 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9242 -0.9627 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5358 -0.5885 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8359 -2.0798 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7671 -3.4293 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5798 -2.6814 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 2.2882 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5395 0.7144 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 3.0482 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 3.3441 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 3.0634 -0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4591 -0.4121 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 3.1453 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8080 -0.3436 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -4.1117 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9026 2.9286 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 4.2522 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9344 2.6624 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0945 -1.4611 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5732 -3.0580 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2359 -1.6119 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 -4.0840 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 -5.0663 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 -4.2445 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 41 1 0 0 0 0
3 5 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 16 2 0 0 0 0
6 18 2 0 0 0 0
7 17 1 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 29 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 28 2 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenyl]-5-piperidin-4-yl-1,3,4-oxadiazole
4.2 InChl
InChI=1S/C24H28N6O/c1-4-21-20(22-26-15(2)13-16(3)30(22)29-21)14-17-5-7-18(8-6-17)23-27-28-24(31-23)19-9-11-25-12-10-19/h5-8,13,19,25H,4,9-12,14H2,1-3H3
4.3 InChlKey
HXPQWNPLNIEJOW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)C4=NN=C(O4)C5CCNCC5)C)C
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
