3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
8.8008 0.7144 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8134 -1.3513 0.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 -0.4670 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7547 0.2623 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 0.3506 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 -0.5375 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 -0.4529 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3126 0.2694 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 0.4342 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5512 -0.5900 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8785 0.1482 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 -0.3124 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 0.5683 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 -0.2330 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0327 1.3920 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0546 -0.8015 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4620 0.6275 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7442 -0.1490 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0898 0.1277 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4024 -1.3647 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4299 -0.8197 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7746 0.5843 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7691 1.1785 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 1.2152 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 0.7476 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9878 -0.9005 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0452 -1.4240 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1629 -1.2797 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1270 -0.8952 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3498 0.6520 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2908 1.1340 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 1.2717 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 0.8693 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5135 -1.4822 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5208 -0.9450 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9084 0.4636 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6889 -0.7335 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 -1.1598 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8823 1.4080 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9179 0.9919 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2479 -1.0633 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1921 -0.6850 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9180 1.1470 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2942 2.1570 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0218 1.8428 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0834 -1.1444 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0063 -0.3064 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9813 -1.6828 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4906 1.0671 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4335 1.4361 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8400 0.9191 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2914 -0.6239 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1487 -0.3152 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 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 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 14-methylpentadecanoate
4.2 InChl
InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
4.3 InChlKey
WAKCWJNDXBPEBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCCCCC(=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 |
| 斑蝥 |
Mylabris |
- |
| 丁香 |
Clove |
Flos Caryophylli |
| 防风 |
root of Divaricate Saposhnikovia |
Radix Saposhnikoviae divaricatae |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 厚朴 |
bark of Officil magnolia |
Cortex Magnoliae officilis |
| 零陵香 |
Lysimachiae Foenigraeci Herba |
- |
| 马兜铃 |
Dutohmanspipe Fruit |
Fructus Aristolochiae |
| 三七 |
Sanchi |
Radix Notoginseng |
| 云南石梓 |
Malay Bushbeech |
Gmelina arborea |
| 泽兰 |
Hirsute Shiny Bugleweed Herb |
Herba Lycopi |
7. 相关靶点
8. 相关疾病
