3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
1.5209 -0.6547 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 -3.2216 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5915 -2.1205 2.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 -3.2980 0.4419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 2.7258 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1706 2.5231 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2100 -1.2269 0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3268 -1.1292 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 -1.8412 -1.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5531 -0.4965 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9467 -1.7322 -2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 0.9903 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 -0.3192 -2.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8413 1.6759 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 3.1317 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 0.4389 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 3.8072 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8108 -1.2028 2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4325 1.2424 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 0.3372 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 -3.8255 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 1.9443 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2068 1.0390 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 1.8425 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 -0.5075 3.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 -5.2622 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0085 2.7752 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 2.3645 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -2.2902 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 -1.5647 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 -0.0810 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5456 -1.3874 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -1.0081 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1159 -0.5906 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8362 -2.3550 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -2.1855 -3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 1.5100 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 1.1067 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 0.2712 -3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 -0.3958 -3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4922 1.1341 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3165 1.6318 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0816 3.6843 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 3.1786 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9553 4.8472 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5781 3.8050 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7127 3.2972 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 1.3096 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0917 -0.2877 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 0.9117 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0479 -0.5960 3.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2217 -0.9787 4.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 0.5432 3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -5.7827 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 -5.7409 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 -5.3245 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 3.4400 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 3.2137 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4665 1.7954 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 2.7462 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 1.3289 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9578 2.9750 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 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 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-acetyloxy-1-(3,4-dimethoxyphenyl)decan-5-yl] acetate
4.2 InChl
InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3
4.3 InChlKey
QCJKXQWAFFZFLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(CC(CCC1=CC(=C(C=C1)OC)OC)OC(=O)C)OC(=O)C
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 |
| 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
