3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-1.1054 0.9214 -1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 2.5479 1.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 -2.4920 -0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5731 -1.2515 0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 -2.6803 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2880 -0.9731 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 1.6803 0.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0973 0.6051 0.3026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8462 1.5985 -0.6811 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3048 1.1107 1.0794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2004 0.5965 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0710 2.9397 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 0.8628 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 0.5526 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 -0.5278 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2760 1.5862 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8739 -0.8220 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6231 1.4076 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3851 -1.1536 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 0.9280 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 -1.3381 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8489 0.8915 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4995 -0.4453 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0872 -0.4813 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0097 -2.5468 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 -3.4866 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2429 -0.0303 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 1.5575 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 -0.3753 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0935 2.5948 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 0.8567 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 1.3454 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 -0.3815 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 3.4263 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 3.6768 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 -1.1145 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2312 2.6681 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -1.4385 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 2.4805 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 1.4822 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 1.6155 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 -3.1771 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5835 -3.0045 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 -3.2452 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 -4.5247 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3737 -3.4388 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1371 -0.5946 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5471 0.6734 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 0.4779 -2.0185 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 23 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 27 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 28 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 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 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
25 42 1 0 0 0 0
25 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
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
5-[(3R,3aS,6S,6aS)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
4.2 InChl
InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m1/s1
4.3 InChlKey
AWOGQCSIVCQXBT-LYDRAKHJSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)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
7. 相关靶点
8. 相关疾病
