3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-9.3832 0.6064 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3816 -1.3374 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 -0.4728 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1877 0.3422 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6638 0.4158 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4301 -0.5375 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7138 0.2711 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6521 -0.3442 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9549 -0.6080 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8924 0.5308 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3058 0.1206 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2109 -0.2269 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 0.5865 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7715 -0.2107 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4679 1.2439 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4936 -0.8394 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0333 0.6251 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3052 -0.1657 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 -1.2652 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 -0.9619 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1888 0.8156 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 1.1476 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7216 1.2240 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 0.8918 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3919 -1.3566 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4372 -0.9921 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 -0.7767 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 -1.1833 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 1.0978 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 0.7101 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9093 -1.0866 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9197 -1.4204 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8738 0.9599 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8578 1.3725 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3302 0.5845 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2258 -0.6415 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 -1.0859 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 0.9622 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4696 1.4647 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7590 -0.5894 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 -1.0904 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3576 0.8655 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7314 2.0379 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4580 1.7056 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5445 -1.3347 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4102 -1.6140 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4373 -0.3078 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0458 1.4647 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0326 1.0207 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2248 0.1127 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
14-methylpentadecanoic acid
4.2 InChl
InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
4.3 InChlKey
ZONJATNKKGGVSU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCCCCC(=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 |
| 功劳木 |
Stem of Leatherleaf Mahonia |
Caulis Mahoniae |
| 牛蒡子 |
achene of Great Burdock |
Fructus Arctii lappae |
7. 相关靶点
8. 相关疾病
