3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
7.5659 0.3305 -0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -3.0554 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6776 -2.6265 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2074 -1.9387 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 -0.5838 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 0.4258 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6954 -0.4575 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -1.5599 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6358 -1.5204 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -1.0658 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 1.8817 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1474 -1.3172 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 -0.0089 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7183 -0.4767 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 2.0889 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 1.0471 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 2.4561 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 0.0166 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3859 1.0156 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 2.6075 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 2.7410 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 -3.8514 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1175 -3.5086 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -2.3064 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3146 -3.5068 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9976 0.1707 -2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5349 0.3458 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 0.3248 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7765 0.0382 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6786 -1.6232 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -2.0157 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9576 -1.6295 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3567 -1.7893 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3862 2.5160 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7081 2.2180 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -0.6284 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 -0.7718 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2130 -2.0966 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 -1.4428 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7350 -0.0891 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 0.2020 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 1.9129 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 1.4190 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1573 0.6383 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2809 1.8906 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 -0.7703 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5754 1.4760 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1895 1.8174 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2546 3.6430 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1012 1.9583 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 2.3485 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 2.0380 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7954 2.6664 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 3.7563 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2801 0.9894 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 55 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 9 2 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 14 1 0 0 0 0
6 11 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 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 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 17 2 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
4.2 InChl
InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+
4.3 InChlKey
OJISWRZIEWCUBN-QIRCYJPOSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC(=CCO)C)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/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 |
| 红椿 |
Burma Toon |
Toona ciliata |
| 亚麻子 |
Linseed |
Semen Lini |
| 柚花 |
Flos Citri grandis |
- |
7. 相关靶点
8. 相关疾病
