3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-4.9765 0.7201 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 1.4838 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 -0.5014 0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 -1.0002 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4225 -2.1840 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 1.3454 0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 0.0805 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 0.0877 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 0.4871 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 -0.8853 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 1.0543 -1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 -0.3161 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0158 -0.2303 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 0.2623 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3405 0.5082 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5087 -0.4575 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 -0.4847 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8394 0.2894 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 0.0609 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 -1.8590 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0084 -0.6708 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4704 -0.7841 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9044 1.5367 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9356 0.4674 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3825 -1.9622 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4041 2.9518 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 0.9868 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 -0.8042 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3029 -0.3814 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 1.2319 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 -1.1049 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 -1.8439 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7340 2.0123 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 1.2834 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8701 -1.0639 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2434 0.5530 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 -1.5016 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8526 -0.8227 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0523 -0.9061 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2874 1.2070 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4978 1.1272 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3575 -1.0485 1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5391 -1.1619 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8248 0.9777 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9872 0.8941 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4067 -2.6552 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0708 -1.3510 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9078 -1.2709 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9495 -0.1154 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9874 0.7205 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2350 -2.6792 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4370 -1.6658 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1892 -2.4694 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4960 2.9978 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 3.3622 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0161 3.5601 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 20 2 0 0 0 0
6 19 1 0 0 0 0
6 23 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethyl-N-(4-pentoxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
4.2 InChl
InChI=1S/C20H30N4O2/c1-4-5-6-11-26-17-9-7-16(8-10-17)23-20(25)18-13-21-24-15(3)12-14(2)22-19(18)24/h12-13,16-17H,4-11H2,1-3H3,(H,23,25)
4.3 InChlKey
HZILSILAELSWKN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCOC1CCC(CC1)NC(=O)C2=C3N=C(C=C(N3N=C2)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
