3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-4.7111 0.3662 -0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -0.6519 1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1197 0.6156 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8944 -0.9359 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 -1.1990 -0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 -0.4372 -0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 1.6734 0.7784 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 -1.0330 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -1.2639 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8775 -0.1305 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1265 -1.8031 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2902 -0.6939 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 -0.4880 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 -0.4249 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 0.7289 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9849 0.9302 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 0.7532 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8210 1.8013 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 1.7728 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9691 -0.2097 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8558 -0.7292 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8078 0.1376 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 1.3729 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2146 -0.1520 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0678 -2.0111 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 -0.3211 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -1.9660 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4155 -0.0282 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 0.8785 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 -1.8997 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0978 -2.7997 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 -1.6548 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -0.0093 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 1.4935 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7599 1.2475 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9198 2.4214 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6812 2.4724 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5104 1.1594 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7108 2.5622 -1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4134 2.2401 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8803 -0.9857 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8535 -0.7023 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9999 0.1642 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 -1.6735 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0854 2.0937 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4320 -1.1118 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 14 2 0 0 0 0
3 24 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 13 2 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 17 1 0 0 0 0
7 23 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 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 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 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 15 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 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
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(6-formylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
4.2 InChl
InChI=1S/C17H22N4O3/c1-17(2,3)24-16(23)20-6-4-13(5-7-20)14-8-15-18-9-12(11-22)10-21(15)19-14/h8-11,13H,4-7H2,1-3H3
4.3 InChlKey
BQFXUUPFQAZHFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=NN3C=C(C=NC3=C2)C=O
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
