3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 1 0 0 0 0 0999 V2000
1.6635 0.6109 1.3646 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 -2.1754 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 0.6742 -0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 -0.0976 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 -1.1017 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 -0.2244 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 -0.9751 -0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6800 0.7461 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8718 0.1873 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0742 0.6006 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7330 1.7553 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 -0.2678 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 0.9232 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 -0.9797 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 -2.1101 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 -0.0282 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0573 -1.2520 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -0.8610 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 0.5637 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 1.7769 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 -2.9954 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 -2.1235 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0697 0.8062 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7625 1.3047 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4619 -0.4113 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 0.2763 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 2.6871 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 1.5731 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8488 1.8230 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-methylheptanamide
4.2 InChl
InChI=1S/C8H18N2O/c1-3-4-5-6-7(9)8(11)10-2/h7H,3-6,9H2,1-2H3,(H,10,11)
4.3 InChlKey
YLBHPLDJISPYOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(C(=O)NC)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