3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
2.9783 -1.9351 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 -0.7057 0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3353 -0.3860 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 0.9412 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4478 1.1625 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 1.7747 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 1.9944 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4581 -0.9412 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 0.3553 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 0.8643 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 2.3256 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2855 -0.4438 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8006 -1.5677 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 1.0804 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 -1.7126 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -2.8063 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8665 -0.3880 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8485 -1.2140 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 0.9314 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 1.7865 0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 0.7810 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 2.9531 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9426 2.0835 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -1.3068 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 -0.0414 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -1.7236 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1384 0.5355 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6395 1.0961 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 0.8259 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 1.9879 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 3.4201 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 2.0190 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 -2.1422 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5275 -0.4649 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1017 0.9748 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 1.8107 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3804 -2.0723 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 -2.4412 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4625 -0.7835 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 -2.6647 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 -3.0934 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -3.6361 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 2 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 14 2 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
4.2 InChl
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
4.3 InChlKey
FQTLCLSUCSAZDY-SDNWHVSQSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(C)(C=C)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C
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 |
| 北五味 |
fruit of Chinese Nmagnoliavine |
Fructus Schiandrae |
| 东北刺人参 |
Northeast Spineginseng, Tall Oplopanax |
Oplopanax elatus |
| 二齿香科科 |
Twodenntate Germander |
Teucrium bidentatum |
| 红毛五加皮 |
Girald Acanthopanax Root-bark |
Acanthopanax giraldii [Syn. Acanthopanax giraldii |
| 降香油 |
Odoriferous Rosewood oil |
Oleum Dalbergiae Odoriferae |
| 吴茱萸叶 |
Folium Evodiae rutaecarpae |
- |
| 紫苏 |
Perilla Frutescens |
- |
7. 相关靶点
8. 相关疾病
