3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.2722 -0.2222 -1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 1.9806 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 -2.7347 0.2604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 0.4872 2.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8002 -0.1839 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 0.9591 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 -1.4253 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 -0.0844 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 0.8626 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 -0.3779 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -1.5219 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 0.1182 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 0.1261 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6057 -0.0993 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9383 2.3009 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6235 -2.6658 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 -0.4816 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 0.2707 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 -0.1772 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 0.1973 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9292 -0.0226 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 2.6941 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2939 0.2682 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6019 2.6779 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 2.2501 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 3.0474 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 -3.0313 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 -3.4476 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4523 -2.5391 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 -0.3972 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 0.2959 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4031 -1.4353 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 -0.3481 -2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 0.3119 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -0.0748 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 -3.4027 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 3.0313 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 2.0735 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7148 3.5725 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 0.5642 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 22 1 0 0 0 0
3 11 1 0 0 0 0
3 36 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 23 1 0 0 0 0
14 19 2 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-hydroxy-5-methoxy-2,4,6-trimethylphenyl)-1-benzofuran-4-ol
4.2 InChl
InChI=1S/C18H18O4/c1-9-16(10(2)18(21-4)11(3)17(9)20)15-8-12-13(19)6-5-7-14(12)22-15/h5-8,19-20H,1-4H3
4.3 InChlKey
ZPJYSEUYTCMNRN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1O)C)OC)C)C2=CC3=C(C=CC=C3O2)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
