3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-2.4887 -1.4521 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0013 1.7775 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3504 -2.1264 -0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4823 0.5447 -1.8847 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 2.5233 1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1658 2.5018 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 -0.5677 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2550 -1.1838 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5310 -2.5755 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4741 -0.5486 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -2.6875 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 -3.7514 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 0.8312 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 -3.8995 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 1.2778 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 -1.0538 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4263 -4.9857 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 -5.0557 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 -0.1434 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8298 1.4224 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9178 1.5204 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3740 0.7644 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3659 -0.2366 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 0.6172 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 1.6182 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 1.8379 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2478 1.9358 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 1.5445 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 2.0946 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5724 1.4472 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 3.3650 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7386 2.6436 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 0.4268 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 -3.7453 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6866 -3.9456 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 -5.9022 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 -6.0273 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 0.8257 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3338 -0.9509 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 1.2231 -2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 1.3978 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3638 2.2052 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5800 1.9411 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7948 2.1347 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0976 1.2634 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2893 1.2494 -2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2562 2.4904 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5435 4.0205 2.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5869 2.7878 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7453 4.0153 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7759 1.6859 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2303 3.4203 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7737 2.9732 -1.3236 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 13 2 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 29 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 27 2 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 42 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dimethoxy-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
4.2 InChl
InChI=1S/C25H21NO6/c1-29-17-10-8-15(9-11-17)23(27)24-22(20-6-4-5-7-21(20)32-24)26-25(28)16-12-18(30-2)14-19(13-16)31-3/h4-14H,1-3H3,(H,26,28)
4.3 InChlKey
IJLKONOWNUTPOM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(=O)C2=C(C3=CC=CC=C3O2)NC(=O)C4=CC(=CC(=C4)OC)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
