3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 19 0 0 0 0 0 0 0999 V2000
-1.7066 0.4161 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 0.7896 -0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 0.2660 -0.7297 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 -0.1590 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -1.4237 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 0.4801 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6522 0.1206 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 -0.4897 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 -0.4206 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 -2.1133 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 -1.2039 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 -1.9660 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 1.3809 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 -0.2141 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 0.7628 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8206 1.6415 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 0.0134 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 -0.2667 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.0818 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -1.5732 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-propan-2-ylacetohydrazide
4.2 InChl
InChI=1S/C5H12N2O/c1-4(2)6-7-5(3)8/h4,6H,1-3H3,(H,7,8)
4.3 InChlKey
BCKXMOHZATYPNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NNC(=O)C
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