3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-1.7104 -2.4436 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 1.0446 -0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -0.2740 -0.4298 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0040 1.0986 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0967 -1.4352 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4878 -0.0844 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8548 -0.5112 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 -1.4149 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -0.2263 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 2.3968 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 1.2087 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 0.6408 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 1.6236 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 -2.3965 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2939 -1.4009 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 -0.0652 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 -0.0377 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 -1.4406 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -0.6288 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 0.6444 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7159 -1.1260 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -0.1708 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 3.2807 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2789 2.5244 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 2.3921 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5248 2.0905 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6966 0.3365 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8902 1.3065 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 0.7366 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 1.6032 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 0.4606 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 8 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 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 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 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethyl-2,6,6-trimethylpiperidin-4-one
4.2 InChl
InChI=1S/C10H19NO/c1-5-10(4)7-8(12)6-9(2,3)11-10/h11H,5-7H2,1-4H3
4.3 InChlKey
JCBSYOKILZXFLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(CC(=O)CC(N1)(C)C)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
