3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-7.0213 0.6218 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9285 -1.3708 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 -0.3981 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 0.5029 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 0.4275 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8577 -0.2736 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2232 -0.4748 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 0.6286 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5433 0.2988 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3834 -0.1996 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 -0.5481 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 0.6695 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0955 0.2632 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9042 -0.1474 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 -1.0103 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -1.0856 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 1.1286 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 1.1842 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 1.0554 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 1.1002 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -0.9432 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 -0.9112 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 -1.1663 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2189 -1.0899 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 1.2997 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 1.2574 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5634 1.0347 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5611 0.8734 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3863 -0.8906 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 -0.8210 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7964 -1.3046 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8287 -1.0886 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6185 1.2980 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 1.3151 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1657 1.0084 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1327 0.7853 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9696 -0.3920 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8388 0.0803 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 38 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodecanoic acid
4.2 InChl
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
4.3 InChlKey
POULHZVOKOAJMA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)O
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
中文名称 |
英文名称 |
拉丁文名称 |
矮地茶 |
Japanese Ardisia Herb |
Ardisiae japonicae |
巴豆 |
Croton Fruit |
Fructus Crotonis |
巴戟天 |
Morindae Officilis Radix |
- |
八角莲 |
Dysosmae Verspiellis Rhixoma Et Radix |
- |
白兰根 |
- |
- |
白苏梗 |
Caulis Perillae frutescentis |
- |
白苏叶 |
Common Perilla Leaf |
Perilla frutescens |
白苏子 |
Common Perilla Fruit |
Perilla frutescens |
白土苓 |
- |
- |
柏子仁 |
seed of Chinese Arborvitae |
Semen Biotae |
7. 相关靶点
8. 相关疾病