3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
2.4899 2.3159 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 0.0831 -0.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -2.6098 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 -2.2920 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 -1.3845 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7569 -1.0639 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 -0.1833 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 1.1399 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 1.3640 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 0.1824 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 2.5921 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3593 -1.2549 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 2.8485 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 1.6033 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8201 -2.2189 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 2.5309 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8633 -3.6528 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 -3.4399 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8053 -2.9344 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 -2.1083 0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -3.1556 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 -1.6051 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 -1.1457 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -1.2705 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 -0.8505 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 0.6924 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 -0.3699 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4955 1.1134 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8281 0.7938 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6074 0.2093 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 0.5023 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 3.2167 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6481 2.9349 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 -1.5632 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 -1.3037 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 3.9124 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 2.3033 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 1.0605 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1405 -2.1614 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8163 -1.9305 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1568 3.0893 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 -3.7524 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 -3.9825 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1965 -4.3246 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-piperidin-1-yldec-2-en-1-one
4.2 InChl
InChI=1S/C15H27NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h9,12H,2-8,10-11,13-14H2,1H3/b12-9+
4.3 InChlKey
QBDDXKUFMFRNPR-FMIVXFBMSA-N
4.4 Canonical SMILES
CCCCCCCC=CC(=O)N1CCCCC1
4.5 lsomeric SMILES
CCCCCCC/C=C/C(=O)N1CCCCC1
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
