3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 67 0 1 0 0 0 0 0999 V2000
-0.7110 -1.8295 0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 1.2505 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8466 0.7546 -1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7119 -1.7729 -1.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4568 1.2881 2.3958 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5483 -2.3621 1.1218 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 -1.2433 -1.3474 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0647 2.0408 -0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 2.6608 -0.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6131 0.2670 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3693 0.0511 -0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 0.4319 -0.2671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0204 -0.4093 -0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0643 -0.4695 0.6386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8972 -0.0603 0.7095 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3496 1.6705 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4781 -1.8258 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -0.2471 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 -0.0794 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 -0.9182 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 0.6338 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 -1.2402 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 1.0719 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 1.9045 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6570 -0.6833 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5621 0.8540 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3179 1.0232 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 -1.2630 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2722 0.1791 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 -0.1130 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2031 2.1168 -2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7732 -0.6372 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 1.4177 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1617 -3.1287 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 2.1633 3.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 -3.4969 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 -0.1877 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 -0.3677 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -0.7261 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 2.4179 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3219 2.1531 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1851 -2.1292 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 -2.5679 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 1.9784 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1167 1.5155 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1500 -2.1161 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8027 3.0314 -2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 1.2760 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4154 2.2256 -3.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4707 -1.4311 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2015 -0.0837 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7000 1.4378 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0670 1.9966 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 -3.7580 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 -3.4581 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0091 -3.2496 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4378 2.5969 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6217 2.9975 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8984 1.6205 3.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 -4.2950 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7958 -3.8677 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1695 -3.2975 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 22 1 0 0 0 0
6 36 1 0 0 0 0
7 25 1 0 0 0 0
7 32 1 0 0 0 0
8 27 1 0 0 0 0
8 33 1 0 0 0 0
9 24 2 0 0 0 0
10 29 1 0 0 0 0
10 32 1 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
22 28 2 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
24 31 1 0 0 0 0
25 29 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
4.2 InChl
InChI=1S/C25H26O11/c1-12(26)36-25-9-31-21(13-5-16-17(33-10-32-16)6-15(13)27-2)14(25)8-30-24(25)20-18(28-3)7-19-22(23(20)29-4)35-11-34-19/h5-7,14,21,24H,8-11H2,1-4H3
4.3 InChlKey
SHBXMLHCUQHOOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC12COC(C1COC2C3=C(C=C4C(=C3OC)OCO4)OC)C5=CC6=C(C=C5OC)OCO6
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
