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
-5.0915 -2.6366 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 0.2198 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 1.3036 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2690 0.4765 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 1.0120 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 -0.6413 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 2.0670 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 -0.4037 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 1.7765 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6575 -1.5128 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 0.5154 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -0.4884 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 -1.6880 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 0.1460 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 -0.7503 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 2.2686 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 1.4034 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 0.5967 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 1.4238 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6103 0.9463 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 0.0273 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 -1.5765 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 -0.7993 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 2.1831 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3168 3.0358 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7577 -0.2953 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0591 0.5435 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1595 1.7398 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 2.6122 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6777 -1.2904 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 -2.4710 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6645 -1.6196 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 0.4506 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 -0.4615 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 -1.6849 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 2 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 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
(E)-dodec-2-enal
4.2 InChl
InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+
4.3 InChlKey
SSNZFFBDIMUILS-ZHACJKMWSA-N
4.4 Canonical SMILES
CCCCCCCCCC=CC=O
4.5 lsomeric SMILES
CCCCCCCCC/C=C/C=O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 陈皮 |
Dried Tangerine Peel |
Pericarpium Citri Reticulatae |
| 黄柏 |
Amur Corktree Equivalent plant: Phellodendron chin |
Phellodendron amurense |
| 南沙参 |
Fourleaf Ladybell Root |
Radix Adenophorae |
| 芫荽 |
Coriandri Sativi Herba |
- |
7. 相关靶点
8. 相关疾病
