3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 0 0 0 0 0 0999 V2000
2.6068 0.3562 -0.5567 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3299 -0.5540 -0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 0.4776 -0.1708 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -0.2879 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8540 -0.1464 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 0.8365 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 0.6515 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1469 -1.5454 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 -1.6239 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6702 1.8358 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 -1.1183 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 0.5248 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 1.8284 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4593 -2.4446 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 1.2810 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 -2.5811 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 2.5338 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6984 1.5354 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6748 2.3515 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 0.8964 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3711 -0.4523 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 15 1 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-methylpyridin-4-yl)methylhydrazine
4.2 InChl
InChI=1S/C7H11N3/c1-6-4-7(5-10-8)2-3-9-6/h2-4,10H,5,8H2,1H3
4.3 InChlKey
RIKMSCWREYJNKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=CC(=C1)CNN
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