3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
18 19 0 0 0 0 0 0 0999 V2000
0.7710 0.6598 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1107 0.8974 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 -0.7128 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8436 -0.2288 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 1.1993 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7242 -1.3537 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 -0.6097 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 -0.3147 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0617 -2.2048 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 2.6495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 1.9167 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9011 -2.4195 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 -0.2132 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -1.6966 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 -0.2134 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -0.3898 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methylpyrazolo[1,5-a]pyridine
4.2 InChl
InChI=1S/C8H8N2/c1-7-3-5-10-8(6-7)2-4-9-10/h2-6H,1H3
4.3 InChlKey
ZSUAJRFGCWDEKK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=CC=NN2C=C1
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