3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
1.0173 0.0489 -0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3659 2.5465 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2908 -3.1750 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 1.5716 1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3548 0.7026 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 2.5173 -0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 -0.9579 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 0.2184 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8060 -1.2944 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 -2.0093 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 -1.1925 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3938 -1.8684 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 1.4020 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 -1.0105 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4437 1.3763 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 -0.1172 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 0.1821 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 -1.6282 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 0.5223 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 0.0866 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8114 -0.9887 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 2.8726 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2047 0.1950 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4649 -2.9355 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 -1.9295 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3513 0.2281 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2296 0.1775 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3296 -2.4648 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4508 -1.3812 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 2.3501 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1048 2.3166 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1214 2.9436 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 3.1064 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5366 3.6004 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1163 0.8015 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5087 -0.8379 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7537 0.3115 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 10 2 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
6 15 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 3 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 29 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,4-dimethoxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-12-6-3-9(7-13(12)22-2)8-14-15(19)10-4-5-11(18)16(20)17(10)23-14/h3-8,18,20H,1-2H3
4.3 InChlKey
DPGPKFVTLCJYMW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=C2C(=O)C3=C(O2)C(=C(C=C3)O)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
