3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
0.7171 -0.5554 -0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1245 -2.3030 -0.0892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 0.8574 -0.5340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4008 1.7225 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8384 1.2627 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 1.1709 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 -0.1889 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 -1.0970 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 0.2956 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7017 -0.5686 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 -0.7674 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0678 0.1713 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8177 1.0268 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 1.6237 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 2.7788 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4932 1.8803 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 1.3790 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 2.2145 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2028 1.0997 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 -0.2748 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 -0.5618 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 0.3831 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2909 -1.1504 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -1.8030 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0774 -0.6735 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9942 0.0357 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 -0.0271 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 1.2196 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 8 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
9 10 2 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(Z)-pent-2-enyl]oxan-2-one
4.2 InChl
InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-
4.3 InChlKey
XPPALVZZCMPTIV-ARJAWSKDSA-N
4.4 Canonical SMILES
CCC=CCC1CCCC(=O)O1
4.5 lsomeric SMILES
CC/C=C\CC1CCCC(=O)O1
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
