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
1.1212 0.5582 1.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0428 -2.0549 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 0.9563 -1.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 1.9467 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 -2.8554 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8885 0.2026 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 1.9260 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7993 -0.9673 -1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1217 2.4469 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0455 -0.1037 -0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9518 -0.0510 -0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 0.2701 -0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6943 -0.4503 -0.6879 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4113 -0.8801 0.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 -0.5320 0.5895 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0053 1.2138 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -1.7793 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0229 -0.4556 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9017 -0.6387 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 0.7913 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 -1.6398 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5740 -0.1040 1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5996 -0.9544 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 2.0358 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0022 0.8122 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9597 -0.7227 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 -1.5906 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 0.1210 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7282 -0.3468 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 -0.1994 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5383 2.6591 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0674 1.3383 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0597 -0.5390 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9465 2.8532 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 -4.0071 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6430 0.7406 3.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2175 0.0758 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1296 -1.1299 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3182 -1.4399 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 2.1649 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 1.4232 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1348 -1.7145 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8522 -2.6108 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1049 -1.3597 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 -2.4558 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 0.5287 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 1.9294 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 3.5074 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 3.0208 -2.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7592 1.6682 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4353 1.6968 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4669 0.2603 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7549 -1.3862 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 3.4870 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 2.3205 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 3.5004 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 -4.8835 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7368 -4.0803 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 -4.0507 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9412 0.9253 4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 0.0246 3.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0889 1.7070 3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 17 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 26 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 19 1 0 0 0 0
14 38 1 0 0 0 0
15 18 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 27 1 0 0 0 0
22 28 2 0 0 0 0
23 26 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 30 2 0 0 0 0
27 29 2 0 0 0 0
27 45 1 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
[6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3-(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(20-18(28-3)7-19-22(23(20)29-4)35-11-34-19)14(25)8-30-24(25)13-5-16-17(33-10-32-16)6-15(13)27-2/h5-7,14,21,24H,8-11H2,1-4H3
4.3 InChlKey
NEVZOKDDDUKDFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC12COC(C1COC2C3=CC4=C(C=C3OC)OCO4)C5=C(C=C6C(=C5OC)OCO6)OC
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
