3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
1.2638 0.0719 -1.8706 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 -1.1637 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3782 -0.9856 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 0.1937 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3370 0.1885 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3954 1.4800 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 1.3782 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 -1.8080 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -2.1543 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 0.1023 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 2.7401 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0654 0.0558 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3600 -0.0240 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4665 -0.0750 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 -0.8298 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 -1.8981 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 0.2729 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4806 0.0473 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 1.7976 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9032 2.2625 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 -1.1289 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -2.0861 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9663 -2.7226 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 -3.0740 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 -2.4544 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 -1.7253 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 3.3342 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 2.6875 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 3.2725 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 0.1000 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 -0.0608 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -0.9994 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1434 0.7717 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 -0.0384 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 5 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 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
4.2 InChl
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
4.3 InChlKey
BGTBFNDXYDYBEY-FNORWQNLSA-N
4.4 Canonical SMILES
CC=CC(=O)C1=C(CCCC1(C)C)C
4.5 lsomeric SMILES
C/C=C/C(=O)C1=C(CCCC1(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 |
| 杜仲叶 |
Eucommiae Folium |
- |
| 罗汉果 |
Grosvenor Momordica Fruit |
Fructus Momordicae |
| 枇杷叶 |
Loquat Leaf |
Folium Eriobotryae |
7. 相关靶点
8. 相关疾病
