3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 0 0 0 0 0 0999 V2000
-1.1386 -0.4979 1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5502 1.8400 -0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6825 -0.4852 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 0.0430 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0476 0.0982 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 -0.1273 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2198 0.2412 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 -0.1674 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5832 0.2709 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 -0.3885 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 -0.3634 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5219 -0.6200 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -0.5804 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7523 0.4349 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 0.6227 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -1.7472 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8732 0.6590 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 -1.7106 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 -0.5076 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 2.9857 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 -0.7882 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 0.9624 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1738 -0.8151 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0447 0.9423 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 0.6916 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6287 -1.0510 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2018 -0.5913 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0939 1.1618 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 -0.9798 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 0.7789 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6027 1.0941 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7198 -0.6559 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5456 0.6171 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4353 -1.1254 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 0.1167 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 -1.5933 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7876 -0.3913 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6695 1.3720 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6974 0.4490 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 1.4966 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9274 -2.6900 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1686 -2.6269 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9114 -1.3822 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 3.8338 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 2.8776 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 3.2296 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 43 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-hydroxy-3-methoxyphenyl)decan-3-one
4.2 InChl
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
4.3 InChlKey
CZNLTCTYLMYLHL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
-
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 |
| 干姜 |
Dried Ginger |
Rhizoma Zingiberis |
| 贯众 |
root of Chinese Angelica |
Rhizoma Dryopteris crassirhizomae |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
7. 相关靶点
8. 相关疾病
