3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
0.2953 -3.0015 -1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7056 0.7260 -1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 2.7304 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4045 0.8146 0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2022 1.2784 -0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 -3.6558 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4177 -0.8427 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5634 -1.4257 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9221 0.5535 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -0.9126 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -1.7884 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3911 0.6247 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7568 -0.3553 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 -2.8115 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 0.6385 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8249 0.9894 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 0.6756 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -1.2088 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 0.7043 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0290 1.4523 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 0.7547 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1172 0.6233 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1398 0.7420 1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0614 -0.7144 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8128 0.7965 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6750 2.6125 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 1.1324 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 1.0669 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6759 -1.7032 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 -0.1369 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -1.9917 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9013 -1.4627 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 0.6004 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 1.6578 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 0.6621 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 -2.2581 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4583 0.7810 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9213 -1.3640 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4609 -0.0721 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3856 1.7073 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2796 3.2976 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 2.9079 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 26 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 26 1 0 0 0 0
6 14 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 24 2 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-bis(1,3-benzodioxol-5-ylmethyl)-2H-furan-5-one
4.2 InChl
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8H,5-6,9-11H2
4.3 InChlKey
DQUXXEYAJDQQTP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(=C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
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
