3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-1.6503 -1.0213 0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 1.3007 -0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 -1.3941 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 0.7839 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -0.5723 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 1.1715 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 0.0419 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8840 1.4286 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 -1.3438 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 0.6785 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 -0.6829 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 -0.0685 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 1.0911 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 -1.2782 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 1.8770 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6997 -2.0120 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 2.1596 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9337 2.4863 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 -2.3991 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 1.4889 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8757 0.7941 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 1.8929 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5044 -1.4069 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 -2.1648 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7945 2.3261 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 1.1104 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1848 2.6602 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -2.5309 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -1.2614 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 -2.7450 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dimethoxy-2-prop-1-en-2-yl-1-benzofuran
4.2 InChl
InChI=1S/C13H14O3/c1-8(2)10-5-9-6-12(14-3)13(15-4)7-11(9)16-10/h5-7H,1H2,2-4H3
4.3 InChlKey
QKZBZZKLSFFYAH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C1=CC2=CC(=C(C=C2O1)OC)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 |
| 窄头橐吾 |
Narrowhead Goldenray |
Ligularia stenocephala |
7. 相关靶点
8. 相关疾病
