3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.1705 1.3561 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 3.0208 -0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 -0.6051 -2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9605 -0.0870 -0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 -1.0223 0.7855 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4299 0.2867 1.0785 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6354 -0.4295 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 0.9155 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9050 0.1863 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 -1.9427 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 -1.0262 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 1.7097 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 -0.2390 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3233 -0.1664 -0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 0.4463 1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7171 1.1200 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6847 -0.2595 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 0.3535 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 0.0005 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 -0.8355 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 3.9617 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6763 -1.9817 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -0.8544 -3.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0356 -2.5531 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5814 -1.3547 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 -1.5799 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 0.5777 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 -2.8395 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9033 -1.4482 2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 -2.2650 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 -2.0874 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -0.3386 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 0.7219 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5362 1.7269 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9397 0.5580 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 -0.2898 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2992 4.9635 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 3.9182 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8412 3.7670 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 -2.5501 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4333 -1.7112 -2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4590 0.0443 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5475 -1.1207 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5831 -2.6253 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9471 -3.5576 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6250 -1.9414 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1227 -2.1164 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -1.2656 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5087 -1.6517 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
4.2 InChl
InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1
4.3 InChlKey
ITFKWUHXYCXXFF-XSOBDOKWSA-N
4.4 Canonical SMILES
CC=CC1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)OC)OC
4.5 lsomeric SMILES
C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC
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 |
| 凤尾草 |
all - grass of Chinese Brake |
Herba Pteridis multifidae |
| 海风藤 |
stem of Kadsura Pepper |
Caulis Piperis Kadsurae；Caulis Piperis futokadsura |
| 渐尖木兰 |
Cucumber-tree |
Magnolia acuminata |
| 柔毛淫羊藿 |
Pubescence Epimedium |
Epimedium pubescens |
| 淫羊藿 |
Epimrdii Herba |
- |
| 羽叶丁香 |
Pinnateleaf Lilac |
Syringa pinnafolia |
7. 相关靶点
8. 相关疾病
