3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
-1.7769 0.4743 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 -0.9598 -0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -0.5320 1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 -0.3794 1.9084 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8752 0.0109 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 -0.4904 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 -3.1914 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -1.0495 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5080 1.3227 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -3.3203 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -2.2485 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2791 1.3878 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 1.1863 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 0.3500 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 -4.2959 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -0.1208 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.6269 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 2.1752 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7872 3.6399 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 3.4141 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 0.2103 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -1.4692 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 -0.6174 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 -2.8295 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 -4.1771 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6905 -0.7092 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5115 -1.9788 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -1.2778 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9990 1.2013 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2600 1.6682 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 2.1131 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -2.3457 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 -3.6653 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5655 -2.5903 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 -2.2207 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1333 -5.2947 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9360 -3.9625 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 -4.3739 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1914 2.8414 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 2.0065 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 4.6059 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 4.2033 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 18 2 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
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3
4.3 InChlKey
UVIVWIFUPKGWGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)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 |
| 白兰花 |
Bailan Flower |
Michelia alba |
| 葱白 |
Allium bulb, Wild scallion, Chinese green onion |
Bulbus Allii Fistulosi |
| 茯苓皮 |
Indian Bread peel |
Exodermis Poria |
| 茴香 |
Fennel Fruit |
Foeniculum vulgare |
| 罗汉果 |
Grosvenor Momordica Fruit |
Fructus Momordicae |
| 落新妇 |
Ch inese Astilbe |
Astilbe chinensis |
| 乌梢蛇 |
Black-tail Snake |
Zaocys |
| 银杏叶 |
Ginkgo Folium |
- |
7. 相关靶点
8. 相关疾病
