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
7.5450 -0.7004 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5495 1.3524 0.3037 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 -0.3826 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 0.4914 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1703 0.3962 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0161 -0.2375 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0650 -0.4658 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2484 0.6473 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 0.3252 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5797 -0.1005 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 -0.4963 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9522 0.2476 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6476 -1.3074 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7950 0.7995 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 -0.6065 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4866 0.1588 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8289 -0.1211 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4677 -0.7461 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 -1.2627 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 0.8550 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 1.3759 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 1.2866 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 0.7444 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 -0.6223 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 -1.1041 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -0.8309 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 -1.3456 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2176 1.0672 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2048 1.4976 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 0.7089 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3680 1.1986 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6213 -0.4663 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 -0.8990 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 -1.3627 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 1.0953 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 0.6832 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4402 -1.0228 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6451 -1.7607 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9452 -2.0925 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8228 1.1759 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7674 1.6611 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7263 0.2553 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2357 -0.9983 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1732 -1.4487 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5815 -0.9087 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8680 0.2838 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0443 0.6590 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 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 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 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 13 1 0 0 0 0
10 14 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 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 12-methyltridecanoate
4.2 InChl
InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17-3/h14H,4-13H2,1-3H3
4.3 InChlKey
FLESKWMKPOBWDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCCC(=O)OC
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 |
| 金银花 |
Honeysuckle Flower |
Flos Lonicerae |
| 银杏叶 |
Ginkgo Folium |
- |
| 紫苏子 |
Perilia Fruit |
Fructus Perillae |
7. 相关靶点
8. 相关疾病
