3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-1.3312 -1.1795 0.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 2.1934 -0.9785 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 -2.1942 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5825 2.2000 0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5621 -0.4007 0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 0.4230 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 -0.0030 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4674 0.8913 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -0.9094 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 -1.3348 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 0.4771 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 0.9861 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 -0.0258 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 -1.8215 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4330 -0.1064 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 1.0103 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 0.5872 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 1.0048 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0846 -1.3173 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5689 0.9061 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0780 2.6440 -2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -1.4159 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 -0.5614 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3548 1.1667 2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2113 -0.3042 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 -2.9164 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 -0.3009 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9217 1.2870 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 2.0046 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -2.8519 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0906 1.8513 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 -2.1997 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1493 1.7716 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1437 3.1628 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8971 1.8265 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 3.3608 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9644 -2.3608 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4022 -0.6619 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5884 -0.4210 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2214 -1.5007 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 1.9755 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4520 0.3962 3.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3469 1.5760 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7071 -2.3011 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1164 -3.7925 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7928 -3.2569 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 2.8483 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9137 0.4611 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 25 1 0 0 0 0
5 48 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
9 14 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
19 32 1 0 0 0 0
20 25 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3
4.3 InChlKey
DKVBYQAVNNRVNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1OC)C=C(O2)C3=C(C=C(C=C3)O)O)OC)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 |
| 冬瓜皮 |
Chinese Waxgourd Peel |
Exocarpium Benincasae |
| 甘草 |
Root of Ural Licorice |
Radix Glycyrrhizae |
7. 相关靶点
8. 相关疾病
