3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-4.9632 1.2687 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4697 -0.4452 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 0.4831 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7656 0.3444 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9243 -0.2586 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 -0.5836 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 0.6731 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2647 0.1942 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5615 -0.1035 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -0.1054 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 -0.8778 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 0.0435 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3895 -0.6328 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5187 -1.0061 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -1.1776 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 1.0575 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 1.2095 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7034 0.9228 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 1.0627 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 -0.9743 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 -0.8492 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0606 -1.1473 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8522 -1.3135 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1861 1.3754 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3254 1.2726 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2276 0.7423 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4380 0.9131 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1193 -0.4886 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -0.6771 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 0.4651 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9454 -1.5874 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8344 -1.4367 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4449 -1.1765 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5273 -1.3193 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1845 0.1177 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 3 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodec-4-en-2-one
4.2 InChl
InChI=1S/C12H22O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h9-10H,3-8,11H2,1-2H3
4.3 InChlKey
SNSAFZXASVXYNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC=CCC(=O)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
