3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-0.8779 -2.6602 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5463 1.8855 0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 -0.5440 -0.6305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5675 1.1996 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6409 2.2872 -1.5468 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 -0.4607 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2392 -1.4711 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 0.8450 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -1.0854 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 -2.4161 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -1.2743 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 0.0316 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 1.0741 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 -3.5742 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 0.3073 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 2.5550 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 3.6728 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 -0.3721 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 -0.6198 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8090 -2.1078 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 2.0847 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 -4.0152 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8761 -4.3413 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -3.2860 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7725 3.2698 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2336 4.1832 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3736 4.3927 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 0.6251 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -0.5286 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4758 -1.1187 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-acetyloxy-2-methyl-1-benzofuran-6-carboxylate
4.2 InChl
InChI=1S/C13H12O5/c1-7-4-10-11(17-7)5-9(13(15)16-3)6-12(10)18-8(2)14/h4-6H,1-3H3
4.3 InChlKey
RYKAHKWLZNRCOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(O1)C=C(C=C2OC(=O)C)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
