3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
-1.9012 -2.1002 0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0234 -0.2889 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 1.7405 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9145 0.5009 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6858 2.0934 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3043 -0.6626 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 0.9033 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 -1.0836 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -0.6850 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1123 0.3708 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3188 -0.5894 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4995 0.7090 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5159 -0.9870 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9660 -0.9369 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -0.6387 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2486 1.6546 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7681 1.5571 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4051 2.5847 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2839 0.7340 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9014 0.2181 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 2.9386 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 2.4142 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 -1.5232 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9708 -0.9714 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6874 0.6430 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 1.1948 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 -0.1951 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 1.2986 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2209 -0.0713 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 -1.5208 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2227 -0.1514 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0823 -0.2105 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4024 1.1718 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 -1.4936 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 -1.4666 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 -0.1126 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2363 1.8844 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 1.2062 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7043 2.5963 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
9 13 2 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E)-1-piperidin-1-ylnona-2,4-dien-1-one
4.2 InChl
InChI=1S/C14H23NO/c1-2-3-4-5-6-8-11-14(16)15-12-9-7-10-13-15/h5-6,8,11H,2-4,7,9-10,12-13H2,1H3/b6-5+,11-8+
4.3 InChlKey
RKADRSFZEZZYND-BXROQLSZSA-N
4.4 Canonical SMILES
CCCC/C=C/C=C/C(=O)N1CCCCC1
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
