3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.3871 -1.4322 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 1.9808 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6211 0.1158 0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 1.9912 0.1031 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 -2.7705 -0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 0.1892 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -0.2297 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 -1.1803 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 0.7956 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 -0.2841 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 0.6454 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7348 -2.1411 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3213 -0.2974 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 0.8942 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3331 -1.5156 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0486 -1.6651 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 0.8415 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7269 -1.5687 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 -0.3901 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1016 2.8057 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 3.2154 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 1.8507 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 -3.2000 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 1.8333 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7772 -2.4495 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8687 -2.3791 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 -0.4312 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 1.0872 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 3.2667 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 2.2536 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8318 3.6056 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 -3.4786 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 3.3825 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 3.2746 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 4.0257 0.2237 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 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
19 27 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 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
4. 国际命名与标识
4.1 IUPAC Name
2-(3-hydroxy-5-methoxyphenyl)-4-methoxy-1-benzofuran-5-ol
4.2 InChl
InChI=1S/C16H14O5/c1-19-11-6-9(5-10(17)7-11)15-8-12-14(21-15)4-3-13(18)16(12)20-2/h3-8,17-18H,1-2H3
4.3 InChlKey
KOGQJESJCMFQBX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)O)C2=CC3=C(O2)C=CC(=C3OC)O
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
