3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-0.7825 -1.2945 0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 1.8167 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5147 -1.6157 -0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7125 0.3211 -0.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0773 -1.9063 0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2600 -0.1236 -0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 0.6047 -0.4887 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8571 -0.2876 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1754 0.0778 0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7912 0.4262 0.5115 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3068 -1.6050 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 1.9829 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 0.1773 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2501 0.2774 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 -0.8542 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 1.3073 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0045 -0.7546 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 1.1715 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 -0.7192 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7427 1.4190 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3823 0.3867 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3519 -0.8927 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1908 1.0335 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9451 0.0014 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 -0.9502 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 0.5372 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3160 -0.3861 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 0.6009 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 0.0698 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 -2.1954 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 -2.2152 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5488 2.4194 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 2.6814 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 -1.7325 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 2.1078 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5404 -1.4520 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 1.9769 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2851 2.2888 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 1.7356 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4774 -1.6006 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1902 -0.7882 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5030 -2.4232 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4961 0.5813 -1.4749 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 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 42 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 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 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 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 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 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3S,3aR,6S,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol
4.2 InChl
InChI=1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2/t12-,13-,18+,19+/m0/s1
4.3 InChlKey
CGEORJKFOZSMEZ-MBZVMHRFSA-N
4.4 Canonical SMILES
C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC(=C(C=C5)O)O
4.5 lsomeric SMILES
-
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
