3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
8.5627 -0.9736 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6711 1.0125 -0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 0.8317 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3996 -0.0271 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 0.2411 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 0.6498 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1979 1.1313 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5471 0.5738 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 -0.2432 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0046 -0.7308 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 0.4546 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -0.4619 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0262 0.1763 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0835 -0.5982 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3696 -1.1498 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2031 -0.7630 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5250 -0.1235 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 1.0360 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5131 1.8038 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4060 -0.2699 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 -0.9780 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9568 0.0030 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 -0.7123 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 1.5688 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0876 0.9513 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0396 2.0890 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 1.3722 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3075 1.3487 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4999 0.4143 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -0.5837 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 -1.1402 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2911 -1.5282 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 1.3710 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 0.7506 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -1.3861 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6158 -0.7503 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1362 1.0807 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0548 0.5069 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4913 -1.5107 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7268 0.2383 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0936 -0.4397 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1363 -0.3990 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6916 -2.1008 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3250 -1.2816 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2296 -1.0356 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0913 -1.6723 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4242 -0.5645 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 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 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-methyltetradecanoic acid
4.2 InChl
InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
4.3 InChlKey
ZOCYQVNGROEVLU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)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 |
| 白毛藤 |
Herba Solani Lyrati |
- |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 三七 |
Sanchi |
Radix Notoginseng |
| 吴茱萸 |
Medicil Evodia Fruit |
Fructus Evodiae |
7. 相关靶点
8. 相关疾病
