3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-1.1966 -1.8435 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4493 2.1019 0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 -0.4810 0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2433 2.6584 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3373 -0.6597 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9141 0.3822 -1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2719 -0.3845 -1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 -0.2817 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 0.3733 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7815 -0.6173 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1410 -1.6421 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 -0.6283 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7490 0.1244 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -2.6410 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7470 -0.8576 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 1.7813 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 -2.2149 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0461 -0.6913 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 -0.5760 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 -0.7018 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 -0.5865 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9853 -0.6493 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7932 3.4919 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7645 -0.2565 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 3.6324 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 0.1433 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7953 0.3158 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1284 -0.7252 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1065 0.7037 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1279 0.7295 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 1.1753 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 -3.6915 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 -2.9600 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6294 -0.7320 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1337 -0.5259 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0185 -0.7514 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 -0.5450 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 4.0085 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 3.9249 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 4.6841 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6162 3.1850 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8194 3.1024 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4074 0.1885 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1781 -0.7244 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9579 -1.6590 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9815 0.1580 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9325 0.9355 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8879 0.9617 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 16 2 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-(furan-2-carbonyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C23H18O7/c1-3-27-23(25)20-17-13-16(29-22(24)19-5-4-12-28-19)10-11-18(17)30-21(20)14-6-8-15(26-2)9-7-14/h4-13H,3H2,1-2H3
4.3 InChlKey
IDMIKTFGGMVETC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC(=O)C3=CC=CO3)C4=CC=C(C=C4)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
