3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-1.1840 -1.8451 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2237 0.8383 1.5116 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 1.0413 -1.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 -0.6848 -1.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 1.7941 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9515 0.7560 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0720 -0.6581 -0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 0.4407 -0.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6593 -0.4282 -0.4381 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4420 -0.5535 0.6638 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5398 -0.3875 0.8174 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1275 1.4813 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0155 -1.7742 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 -0.2065 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 -0.4560 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 -0.6073 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 0.5169 1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7222 0.7109 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 -1.6864 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0486 -0.2861 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0846 0.6474 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8501 0.8381 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0363 -1.7500 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6277 0.4365 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -0.5830 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 0.2114 -2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8156 2.1936 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 -0.0642 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1508 -0.6703 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -1.1964 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5274 2.3238 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 1.8878 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2828 -1.8552 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 -2.6237 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7295 1.7165 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2526 -1.1650 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8984 0.8370 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 1.6767 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1355 -2.6029 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 1.4017 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5357 -2.7151 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3453 0.3673 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 -1.5877 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2981 1.1743 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5388 -0.2313 -3.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 0.3585 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8078 2.3844 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3093 1.4280 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3952 3.1186 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 35 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 25 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 22 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 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
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
4.2 InChl
InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1
4.3 InChlKey
CICMVLOHBZPXIT-WNISUXOKSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3COC(C3(CO2)O)C4=CC(=C(C=C4)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O
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 |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
| 杜仲叶 |
Eucommiae Folium |
- |
| 秦皮 |
bark of Largeleaf Chinese Ash |
Cortex Fraxini |
7. 相关靶点
8. 相关疾病
