3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.0106 -0.7010 1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3322 -2.7294 -0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2163 2.6476 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5238 2.4776 -0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5001 1.1937 -0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4389 0.8771 0.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8247 -1.7558 -0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2264 -0.6824 -0.2613 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7544 -1.4912 0.8126 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4309 -1.3150 -0.9438 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3090 -0.4737 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 -3.0304 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0210 -0.7705 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7643 -0.7280 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0413 0.6226 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0390 0.6196 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 -1.5002 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7296 -1.5292 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 1.2865 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 1.1623 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3339 -0.8364 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9614 -0.9866 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3544 0.5570 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2320 0.3591 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 3.3176 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 3.4093 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3275 -1.7507 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 0.2498 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0334 -2.4213 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3295 -1.2060 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 0.5406 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9854 -1.1791 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4065 -3.8438 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 -3.3868 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 1.1490 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 1.2499 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1624 -2.5860 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -2.5795 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 -1.4104 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -1.6231 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3344 2.1525 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9741 0.1764 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7203 3.1399 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 3.0726 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 4.3918 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 3.1975 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4395 4.4121 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0950 3.3801 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 41 1 0 0 0 0
6 24 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 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
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1
4.3 InChlKey
HGXBRUKMWQGOIE-WZBLMQSHSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3COC(C3CO2)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@H]3CO2)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 |
| 玳玳花 |
Citrus Aurantium |
- |
| 杜仲 |
Eucommia bark |
Cortex Eucommiae |
| 鸡毛松 |
Imbricate Podocarpus |
Podocarpus imbricatus |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
| 细辛 |
all-grass Manchurian wildginger |
Herba Asari |
7. 相关靶点
8. 相关疾病
