3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.1141 1.3021 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 -0.8956 -0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 1.4170 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9180 -2.1398 -0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 -0.8119 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4858 0.0920 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8341 -0.5602 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 -0.5634 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 0.7349 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0629 1.7192 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 -1.9242 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 0.0533 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8482 -1.6638 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 3.1809 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5132 -0.4959 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 0.8375 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 -1.5173 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2821 1.1493 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 -1.2053 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 0.1280 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6249 0.4475 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7954 0.7157 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2116 1.0789 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -2.7874 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7269 -2.2877 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8727 -1.2762 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 -2.2971 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 -1.8112 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 3.6554 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5185 3.3219 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0115 3.6625 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 1.6816 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1578 -2.5604 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5869 2.1933 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5510 -2.0127 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8334 0.9536 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 6 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 28 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
11 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 22 3 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
4.2 InChl
InChI=1S/C17H14N4O/c1-4-13-5-7-14(8-6-13)20-17(22)15-10-18-21-12(3)9-11(2)19-16(15)21/h1,5-10H,2-3H3,(H,20,22)
4.3 InChlKey
HVZPJBKUFRREQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC2=C(C=NN12)C(=O)NC3=CC=C(C=C3)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
