3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
1.0663 -3.1195 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -0.9681 -0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 0.9754 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 -1.2510 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 3.4855 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 -2.1864 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4310 -1.2411 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4825 0.1172 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 -1.9025 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7628 0.4069 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -3.0380 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -3.0599 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 0.7806 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1246 0.9985 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 -0.0662 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4090 1.0889 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 1.1065 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6515 1.7230 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 1.7406 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2670 2.0488 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 2.3607 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -1.6394 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 -3.5757 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 -2.4181 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7882 -3.7995 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4920 -2.4550 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 -3.5946 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8159 -3.8248 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 -2.0876 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0156 -0.0852 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 0.8411 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 0.8726 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 1.9628 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1195 1.9942 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2344 2.5424 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 10 2 0 0 0 0
4 15 1 0 0 0 0
4 29 1 0 0 0 0
5 21 3 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
10 14 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 21 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-oxo-5-phenyl-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
4.2 InChl
InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,18H,1-2H3
4.3 InChlKey
VGXRQCOVGLGFIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CC=C3
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
