3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.0877 2.0369 -1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7575 1.3517 0.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 -3.1856 0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 3.2229 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3154 -0.4015 0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2482 0.6443 -1.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8709 -0.0773 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7526 0.8322 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 0.3661 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 -1.4357 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 2.1786 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9012 0.4497 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2753 -1.8547 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 -0.9176 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 -0.0296 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 0.5035 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8948 -0.2881 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 0.2451 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 -0.1508 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9128 0.8390 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6138 -4.0875 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 -0.2415 2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 0.5014 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 -2.1064 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0314 -1.3219 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5025 -0.1405 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9771 0.8173 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7144 -0.5959 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 0.3730 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4813 1.6991 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6376 0.2379 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5655 0.2939 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9847 -5.1016 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 -4.0176 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5607 -3.9574 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4829 -0.4827 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 -0.9457 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2744 0.7963 2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethoxy-3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C17H16O5/c1-19-11-6-4-10(5-7-11)16-13-8-12(20-2)9-14(21-3)15(13)17(18)22-16/h4-9,16H,1-3H3
4.3 InChlKey
YNGUFTHOYVRQDO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2C3=C(C(=CC(=C3)OC)OC)C(=O)O2
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
