3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-1.1686 -1.7236 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2451 1.0980 1.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7576 -0.8856 -1.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8817 0.7142 -0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7638 1.7101 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0419 -0.7357 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 0.5107 -0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6307 -0.4269 -0.3742 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4541 -0.3431 0.7584 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5346 -0.2169 0.8481 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0410 -1.7807 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 1.6550 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9133 -0.0348 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -0.3515 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 -0.6782 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 0.8993 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 0.7507 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 -1.5789 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9337 -0.3637 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9213 1.1996 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0762 0.6260 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5756 0.5500 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 -1.7037 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 -0.6012 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 -0.1985 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7979 1.9095 -2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 0.8474 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1540 -0.1910 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2371 -0.2270 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -0.9142 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 -1.9821 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6134 -2.6069 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 2.3847 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5256 2.1793 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 -1.3953 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0337 1.3991 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 1.7119 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 -2.4458 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4305 1.9192 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4969 -2.6625 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7602 -0.9436 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3011 0.3645 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3884 0.1315 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7888 2.0900 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 1.0455 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4132 2.7893 -2.3211 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 22 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 43 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 16 1 0 0 0 0
14 17 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 2 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 23 2 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 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-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
4.2 InChl
InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1
4.3 InChlKey
VBIRCRCPHNUJAS-AFHBHXEDSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)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
7. 相关靶点
8. 相关疾病
