3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 45 0 1 0 0 0 0 0999 V2000
-1.6008 4.0763 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 -2.2949 -1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 -1.2146 0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 2.7632 -1.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -2.0296 2.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 -3.0173 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 0.8147 -0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4821 2.1164 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2717 0.3221 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1550 2.7255 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 2.1910 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 0.9700 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 -0.2137 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4954 3.9930 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8617 -0.7908 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6058 2.9810 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 0.4800 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -1.2349 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 -0.6192 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -0.5909 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 -0.7899 -1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 -1.5412 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8332 -1.7501 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1074 -2.1052 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 -2.2767 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 -2.9642 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 0.9946 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1560 1.9307 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 2.9769 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 3.9849 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 4.8576 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3710 -1.2938 -1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 0.9565 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 -0.1651 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 -0.4949 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 -2.1968 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8372 -2.1585 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 -3.2357 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 -3.9634 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 -2.6752 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 10 2 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-5-(1,3-benzodioxol-5-yl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
4.2 InChl
InChI=1S/C20H14O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,18H,3,7-9H2/t18-/m1/s1
4.3 InChlKey
DBOCPTFHTGKHEP-GOSISDBHSA-N
4.4 Canonical SMILES
C1C2=C(C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)C(=O)OC2
4.5 lsomeric SMILES
C1C2=C([C@@H](C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)C(=O)OC2
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
