3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
-3.1048 -1.2023 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 0.4818 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 1.5832 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 -0.3304 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -0.6986 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3276 1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 -1.1988 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9015 1.7975 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 -2.0000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 -0.4864 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0246 0.9414 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 -2.2787 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 0.6131 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 2.8757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 -2.5789 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -1.8857 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -2.5812 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 1.4071 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -0.5838 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 13 1 0 0 0 0
3 6 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 11 2 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 11 1 0 0 0 0
11 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-2H-indazol-5-ol
4.2 InChl
InChI=1S/C8H8N2O/c1-5-7-4-6(11)2-3-8(7)10-9-5/h2-4,11H,1H3,(H,9,10)
4.3 InChlKey
KFJXASDLOGNCHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=C(C=CC2=NN1)O
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