3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 18 0 0 0 0 0 0 0999 V2000
-1.5374 -0.0443 -0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7606 -0.0226 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 0.0430 0.5600 N 1 0 0 0 0 0 0 0 0 0 0 0
2.2482 -0.0152 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 -0.0636 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 1.2850 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -1.2124 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2594 0.0301 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9350 -0.0289 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 -0.9878 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 0.7506 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 1.4066 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 1.3007 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 2.1547 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -1.2032 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6315 -1.2074 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -2.1533 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 -0.7955 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1858 0.9816 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 3 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
M ISO 1 3 15
4. 国际命名与标识
4.1 IUPAC Name
3-methylbutyl nitrite
4.2 InChl
InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3/i6+1
4.3 InChlKey
OWFXIOWLTKNBAP-PTQBSOBMSA-N
4.4 Canonical SMILES
CC(C)CCON=O
4.5 lsomeric SMILES
CC(C)CCO[15N]=O
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