3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-4.6493 -1.7976 -0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6427 -0.7547 0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6259 -0.1238 -1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 2.5019 0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4398 2.3968 -0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 -0.7281 -1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9514 -0.3356 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 -1.6778 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 0.3949 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 -0.5374 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 -0.0111 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 -1.0525 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -2.7345 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0702 -2.3891 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 0.1692 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6036 -0.4367 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 0.1594 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 1.8164 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 -0.2863 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4252 -0.1270 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 -0.6044 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9458 0.4441 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 0.4066 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1331 0.6968 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1631 0.6781 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 3.9323 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 1.0164 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 -3.7684 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3320 -3.1813 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0655 -1.4253 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0866 0.0853 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8139 0.1134 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -0.2060 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 0.4622 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 0.3901 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0441 0.9109 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0985 0.8781 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 4.2737 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 4.3031 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2160 4.3133 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 18 2 0 0 0 0
6 21 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 13 1 0 0 0 0
9 10 2 0 0 0 0
9 18 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 23 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 33 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 25 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 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
methyl 5-(1-benzofuran-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C20H14O6/c1-11-18(20(22)23-2)14-10-13(7-8-16(14)24-11)25-19(21)17-9-12-5-3-4-6-15(12)26-17/h3-10H,1-2H3
4.3 InChlKey
SPRXBFRNBLRGRH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(O1)C=CC(=C2)OC(=O)C3=CC4=CC=CC=C4O3)C(=O)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
