3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
3.3039 -2.8119 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3102 -0.4163 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 1.9386 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4788 0.7735 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5974 1.7948 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7957 -0.0984 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2875 0.8252 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2116 0.4556 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 1.9502 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 0.2856 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -0.5181 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 0.1917 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 -0.4755 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1566 -1.8228 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8164 -0.0644 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 -2.0078 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2111 -1.2307 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 -0.7991 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 1.9297 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7706 2.9178 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 2.5959 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 1.9337 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2824 -0.9619 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 0.7129 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 -0.0556 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3325 2.6417 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4482 1.6010 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 2.5184 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4986 1.3535 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2906 -0.3843 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5021 1.1339 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 -0.3323 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4221 -0.2402 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 -1.9075 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 -2.0594 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -0.3570 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7729 1.0240 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3439 -0.5100 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 -2.5239 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1866 -2.3303 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5294 -2.3629 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2782 -2.6700 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 42 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
4.2 InChl
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
4.3 InChlKey
CRDAMVZIKSXKFV-YFVJMOTDSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCO)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CO)/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 |
| 草豆蔻 |
Katsumada Galangal |
Alpinia katsumadai |
7. 相关靶点
8. 相关疾病
