3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-0.9331 0.2892 -1.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 -1.4263 1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4228 1.2534 0.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5933 0.5288 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 0.8808 0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 -0.8520 -0.9621 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2378 -1.6357 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -1.1663 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2582 -0.0567 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 -0.3697 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2723 -1.6376 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 0.6262 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5735 0.1550 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4878 -0.9705 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5117 0.5026 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 0.8534 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1990 -0.6922 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1440 1.5730 -1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 2.1445 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -1.4818 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -2.7151 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -1.3702 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 -2.4980 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 1.5020 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 -1.3246 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2116 -0.3359 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3826 -0.9419 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2265 1.5792 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6913 1.0495 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 2.6011 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 2.6804 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 1.5795 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 2.8718 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
16 18 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(6-acetyl-5-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
4.2 InChl
InChI=1S/C14H14O5/c1-7(14(17)18-3)12-5-9-4-11(16)10(8(2)15)6-13(9)19-12/h4,6,12,16H,1,5H2,2-3H3
4.3 InChlKey
DEHDOIFRZZNNNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C2CC(OC2=C1)C(=C)C(=O)OC)O
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 |
| 多指阔苞菊 |
Ramose Pluchea |
Baccharis ramosissima |
7. 相关靶点
8. 相关疾病
