3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
3.8726 -1.5336 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 0.1829 -1.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 0.8639 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 2.1303 -0.4896 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 -1.2273 0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8307 0.3080 0.8962 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8408 -0.6240 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 1.7152 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4710 -0.7745 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 0.5374 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 1.6544 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 -0.3271 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 2.6074 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 0.0342 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 0.5608 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -2.2519 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6174 -0.2706 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 -2.0058 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 -1.5797 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7295 0.4417 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -0.1976 2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -1.6192 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 2.2462 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3323 2.3114 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 -1.1692 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 -1.4997 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 3.6285 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 1.5771 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 -2.4782 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7969 -3.1922 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1472 -1.6745 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 0.1004 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -3.0178 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3690 -2.2454 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 14 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
11 13 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 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 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-pyridin-2-yl-4,5,6,7-tetrahydroindazole-5-carboxylate
4.2 InChl
InChI=1S/C14H15N3O2/c1-19-14(18)10-5-6-12-11(8-10)9-16-17(12)13-4-2-3-7-15-13/h2-4,7,9-10H,5-6,8H2,1H3
4.3 InChlKey
PEDNKWQOEGMIOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1CCC2=C(C1)C=NN2C3=CC=CC=N3
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
