3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.3205 -0.8901 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4909 -1.2108 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5634 1.5460 -0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9513 0.9716 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4165 1.3509 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 0.1868 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 -0.4153 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 1.6461 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5479 -0.1178 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -1.1898 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9502 2.7228 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 -0.4986 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 0.8939 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 0.7990 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 -1.3328 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8219 0.5034 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3751 -1.6283 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2801 -0.7103 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3755 -2.6268 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 2.7282 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 -2.2627 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 2.7660 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 3.1061 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2012 3.4069 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 1.7408 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -2.0644 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5263 1.2150 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 -2.5726 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3412 -0.9410 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2740 0.8836 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 -3.0632 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 -2.9217 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 -3.0309 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 17 2 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 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methoxy-3-methyl-2-phenyl-1-benzofuran-5-ol
4.2 InChl
InChI=1S/C16H14O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-9,17H,1-2H3
4.3 InChlKey
RICORHDCMSYMOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3
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
