3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-1.4392 -1.5162 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 2.5583 0.4255 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -1.4764 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8063 -1.9878 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0503 -0.6141 -1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0929 0.5122 0.1296 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0713 1.1530 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3891 -0.8813 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 1.3449 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6263 0.6090 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3994 0.6791 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 -0.7782 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 1.2946 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -0.4451 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0115 1.3733 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 -1.4765 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0279 0.5883 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9958 -0.7933 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2244 -0.8839 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 0.9344 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 -0.1942 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 0.4549 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 0.9619 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 2.2470 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 -1.5360 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -0.8634 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8893 2.3721 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5122 -0.9757 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5466 2.2519 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7523 -2.5536 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9739 1.1225 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7231 1.4755 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9463 -2.4202 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -2.3341 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3207 -1.4062 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 2 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 21 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2
4.3 InChlKey
KCUXSQJYIWEGRG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(=O)C2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)O)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
