3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
2.7110 -2.7959 0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2311 0.5171 -0.1411 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -0.4880 0.1691 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 0.4480 -1.4778 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 0.9274 -0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 -0.3272 0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 4.3010 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 0.8096 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 -1.5011 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 -2.7593 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2582 -0.2337 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 0.0538 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 1.0178 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 2.1033 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 -0.3573 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 0.2886 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 -1.6913 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 0.7594 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 0.1646 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 -3.6496 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 -3.4994 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 1.7547 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4732 1.0082 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 3.1493 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1478 -2.5280 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 0.3095 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6002 1.2373 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4220 1.8548 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7914 0.1239 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7082 2.0047 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3915 2.3637 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0948 2.9490 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 -0.1729 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 -0.5085 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 -1.2982 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4419 0.0511 -2.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3405 -4.1209 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4135 -3.0915 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 -4.4659 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 -3.9728 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7531 -4.3025 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2258 -2.8309 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8673 -1.0278 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5001 1.3316 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 19 2 0 0 0 0
5 11 1 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 43 1 0 0 0 0
7 24 3 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 26 1 0 0 0 0
18 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1-tert-butylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
4.2 InChl
InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,20H,1-5H3
4.3 InChlKey
YQCOPPONWZNBQO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CN(N=C3)C(C)(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
