3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 23 0 0 0 0 0 0 0999 V2000
-3.7039 1.4850 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 0.0561 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 0.6149 0.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -0.8499 -0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 -0.3415 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 0.1950 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0600 -1.6911 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 -1.1295 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3929 -2.0844 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0006 1.3382 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 1.2464 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 1.2658 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 -0.1050 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -2.4575 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4313 -1.4256 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 -3.1328 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 2.1874 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 0.9339 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 2.1847 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0689 2.0865 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 -0.5922 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 2.1712 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 13 2 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6-pyrazol-1-ylpyridin-2-yl)methanol
4.2 InChl
InChI=1S/C9H9N3O/c13-7-8-3-1-4-9(11-8)12-6-2-5-10-12/h1-6,13H,7H2
4.3 InChlKey
NPHUZZULZRIVAO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=NC(=C1)N2C=CC=N2)CO
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