3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 0 0 0 0 0 0999 V2000
-1.4949 1.2331 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -1.0953 -0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1343 -0.0781 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 -0.8320 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 0.9116 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3419 0.6278 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 0.0049 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7777 -0.7718 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 -1.4119 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 -1.5456 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 0.4246 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3111 1.3283 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 1.7614 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.0697 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 1.0797 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 1.4331 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1447 -1.7458 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1113 -0.6514 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8138 -1.4132 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6240 -0.0799 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 -1.3752 -0.9080 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 17 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-4-methylpentan-2-one
4.2 InChl
InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3
4.3 InChlKey
CQTRUFMMCCOKTA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CC(C)(C)N
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