3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-0.8498 2.0538 -0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2082 -0.7742 1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 -0.8453 -1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 -0.4824 2.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 1.6607 -2.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 -2.0446 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2999 2.7391 0.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 -0.8126 1.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9394 -1.9798 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 -2.5126 -0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7937 -0.0492 -0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2222 0.0602 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3701 -0.2858 -0.3298 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8923 0.4704 -0.6559 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2610 0.8074 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6710 0.4026 0.6637 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1136 -1.3479 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3835 1.8508 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 0.5931 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 0.3478 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 -0.0444 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 1.0384 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.8834 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 1.5380 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6865 -1.9663 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 -0.2168 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1614 -0.8831 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 0.8514 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2989 1.5105 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4595 0.2191 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8939 0.2817 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 -2.4444 -2.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9211 -0.7027 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2437 -1.3747 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 0.0656 3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 2.0813 -3.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 -2.8192 -0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1305 3.8975 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 0.0327 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 0.9412 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 1.2410 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -2.2474 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -1.6451 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1583 1.9080 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0791 2.6575 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3518 1.1648 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9421 2.3814 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 -2.7156 -3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8222 -3.3285 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8020 -1.6638 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3241 -1.7095 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6272 -0.1339 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6614 -1.6222 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8940 -1.7959 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 0.0166 4.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 -0.5305 3.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6012 1.1136 3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 -2.1807 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0231 -3.4719 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -3.4525 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 1.2303 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 2.8407 -2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 2.5549 -3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8501 3.8760 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6126 4.0531 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4781 4.7602 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 35 1 0 0 0 0
5 22 1 0 0 0 0
5 36 1 0 0 0 0
6 23 1 0 0 0 0
6 37 1 0 0 0 0
7 24 1 0 0 0 0
7 38 1 0 0 0 0
8 26 1 0 0 0 0
8 33 1 0 0 0 0
9 27 1 0 0 0 0
9 34 1 0 0 0 0
10 25 2 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
12 31 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 20 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 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 26 2 0 0 0 0
22 28 1 0 0 0 0
23 27 2 0 0 0 0
24 29 1 0 0 0 0
25 32 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 31 2 0 0 0 0
29 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
37 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,6-bis(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
4.2 InChl
InChI=1S/C26H28O12/c1-12(27)38-26-9-33-20(18-14(28-2)6-16-21(23(18)30-4)36-10-34-16)13(26)8-32-25(26)19-15(29-3)7-17-22(24(19)31-5)37-11-35-17/h6-7,13,20,25H,8-11H2,1-5H3
4.3 InChlKey
WDWKBCKXTIIDOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC12COC(C1COC2C3=C(C=C4C(=C3OC)OCO4)OC)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
