3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
-7.7621 -1.0447 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6398 -0.3016 0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3119 0.4713 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 -0.4055 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -0.4506 -0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2481 0.3806 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 0.6804 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1961 0.0264 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 0.5103 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3129 1.0677 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 -1.0033 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7273 0.4607 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 -1.5297 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1103 -0.1815 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2585 0.8240 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9444 -0.6005 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9847 -0.1477 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6200 0.1640 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8126 1.0796 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 -1.0701 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 0.9407 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2700 1.2858 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 -1.1873 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 -0.9028 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5749 -0.9486 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 1.1361 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2425 0.9350 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 1.1444 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7368 1.4922 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 -0.7473 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 -0.4571 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 1.0258 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 1.2856 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2115 1.8224 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1932 1.5978 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9060 -1.7269 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 -1.5843 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.2816 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4465 1.2735 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5038 -2.1374 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7619 -2.2292 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 -1.0864 -2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2601 -0.9362 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1368 -0.7051 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 1.3482 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1639 1.5626 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6749 -0.2125 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9999 -0.8924 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3643 -1.5098 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7763 0.5762 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3822 -1.0431 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0362 -0.4423 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8175 1.5708 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7690 1.8250 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7333 0.4995 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 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 14 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,10,14-trimethylpentadecan-2-one
4.2 InChl
InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3
4.3 InChlKey
WHWDWIHXSPCOKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(=O)C
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 |
| 艾叶 |
leaf of Argy Wormwood |
Folium Artemisiae Argyi |
| 苍耳子 |
fruit of Siberian Cockleblur |
Fructus Xanthii sibirici |
| 柴胡 |
root of Chinese Thorowax |
Radix Bupleuri |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 穿山龙 |
Ningpo Yam Rhizome |
Rhizoma Dioscoreae Nipponicae |
| 川芎 |
Chuanxiong rhizome, Szechuan lovage root |
Radix chuanxiong；Rhizoma Chuanxiong |
| 大叶钩藤 |
Largeleaf Gambirplant |
Uncaria macrophylla |
| 灯心草 |
pith of Common Rush |
Medulla Junci |
| 杜仲叶 |
Eucommiae Folium |
- |
| 防风 |
root of Divaricate Saposhnikovia |
Radix Saposhnikoviae divaricatae |
7. 相关靶点
8. 相关疾病
