3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-2.6834 -1.6469 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 1.2371 0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3883 -1.0861 -1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3988 0.7617 -0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1975 1.3929 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4673 -0.9884 -0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 0.4423 -0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9269 -0.5526 -0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9331 -0.2284 0.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0563 -0.1534 0.6437 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6152 -1.8811 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3242 1.6824 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4012 0.0659 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 -0.3735 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1610 -0.7336 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9907 1.1441 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 0.6183 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -1.5682 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4977 -0.4244 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3468 1.4354 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 0.4156 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 -1.7711 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0747 0.6308 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -0.7792 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5908 -0.3293 -0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4727 2.5833 -1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3878 -1.2221 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7350 -0.6935 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4447 0.2828 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7932 0.6807 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0126 1.0586 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5893 0.6246 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4625 -0.4938 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 0.0659 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 -0.6944 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -2.2461 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 -2.6579 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9489 2.2693 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9440 2.3326 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7302 -1.5652 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3947 1.7643 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 1.5235 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 -2.3496 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8050 2.2661 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9510 -2.7099 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3522 -1.0042 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9530 0.0759 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 3.2500 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1616 3.1101 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6347 2.3848 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0202 -0.7910 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4703 -2.3050 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1686 -1.1765 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7880 1.7359 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5647 0.5350 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0816 0.0944 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7077 0.8797 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0133 2.1312 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 0.8072 2.0456 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 32 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 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 40 1 0 0 0 0
16 20 2 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
4.2 InChl
InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24+,25+/m0/s1
4.3 InChlKey
WXYFFRZGPDZASV-QKFIJCJASA-N
4.4 Canonical SMILES
CC(=CCOC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC)C
4.5 lsomeric SMILES
CC(=CCOC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC)C
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
