3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-1.3871 0.9738 -0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 2.5614 -0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -2.6838 1.6886 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9286 -3.4754 0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -1.2913 -0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 0.8835 0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2863 2.8180 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6711 3.1196 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 1.4877 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 1.9694 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 3.5212 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 0.7975 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 1.5161 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 4.4111 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1074 2.8534 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 1.6753 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 0.3004 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 -0.5718 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3309 -0.0969 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 -0.4381 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 -1.8410 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1557 -0.8130 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3766 -2.2381 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 -1.3661 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6355 -1.8280 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0251 -0.1497 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8540 -1.5168 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9846 -2.1799 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3742 -0.5016 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2966 -1.8935 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 -2.2005 2.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0169 -3.8028 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 4.5610 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 -0.2327 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 4.9163 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 4.2652 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 5.0811 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0054 3.3997 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2088 1.4947 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 -0.2121 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7385 0.5663 -1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7134 -1.6069 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9761 -2.3534 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6909 0.6193 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3473 -2.9704 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0409 0.0176 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8602 -1.3006 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7215 -1.7246 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4341 -2.9554 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 -3.0025 3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -1.3418 3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 -1.9932 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3320 -4.8209 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7094 -3.8160 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8799 -3.1511 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 2 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 23 1 0 0 0 0
4 32 1 0 0 0 0
5 20 2 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dimethoxybenzoyl)-3-methyl-1-benzofuran-6-yl]-4-methylbenzamide
4.2 InChl
InChI=1S/C26H23NO5/c1-15-5-7-17(8-6-15)26(29)27-19-10-11-20-16(2)25(32-22(20)14-19)24(28)18-9-12-21(30-3)23(13-18)31-4/h5-14H,1-4H3,(H,27,29)
4.3 InChlKey
HUSGTIHZOARWSG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C(=C(O3)C(=O)C4=CC(=C(C=C4)OC)OC)C
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
