3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-2.8708 -0.6822 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2526 0.7471 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 -1.9277 -1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 -1.3186 -0.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3465 0.5286 -0.2236 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8668 0.5864 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 1.1821 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 0.0447 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 0.6943 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 1.2360 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 0.0986 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 1.6943 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 -1.8340 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8792 2.5275 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 -3.0077 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 -0.3608 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 -0.2087 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 0.5066 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5185 1.6092 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 -0.4085 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 1.7022 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 -0.3212 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9182 1.8485 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3711 3.3400 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0695 2.4164 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0995 -2.9838 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 -2.9920 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 -3.9332 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7696 0.6930 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 -1.0735 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 -0.1610 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
4.2 InChl
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
4.3 InChlKey
JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)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 |
| 大良姜 |
Galanga Galangal |
Alpinia galanga |
7. 相关靶点
8. 相关疾病
