3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
2.4330 -0.1461 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 3.2041 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6843 -1.7641 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 -1.5597 0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9368 0.5550 -0.3204 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4817 -0.1921 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 1.0172 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 -0.8848 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 1.0401 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1037 1.5961 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 1.9715 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7185 -0.7980 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5897 0.9018 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 0.3792 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7936 2.4660 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 -2.1523 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 0.0319 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1403 2.1189 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9773 -2.0730 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0310 -2.7359 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5697 -0.6128 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0536 -0.5939 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0799 -1.7691 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 1.8429 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4637 -0.2950 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -0.3076 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4622 3.4158 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0559 -2.6601 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9656 -0.9239 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 2.8058 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9297 -2.5527 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 -3.7243 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 1.2426 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1734 -0.5213 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4980 0.2883 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5073 -2.6961 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2482 -1.7341 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5728 -0.9223 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 21 2 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 16 2 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 19 1 0 0 0 0
12 25 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(1-benzofuran-2-carbonyl)phenyl]-2-methoxyacetamide
4.2 InChl
InChI=1S/C18H15NO4/c1-22-11-17(20)19-14-8-6-12(7-9-14)18(21)16-10-13-4-2-3-5-15(13)23-16/h2-10H,11H2,1H3,(H,19,20)
4.3 InChlKey
PMBFWWHUZRHHJS-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC(=O)NC1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3O2
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
