3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-0.4926 0.6059 0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -2.8293 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1479 2.7512 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 -3.2070 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8891 2.4119 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5570 0.7348 -2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7853 0.9822 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3905 -0.8993 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8424 0.3790 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3623 -0.4850 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 -0.1012 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -1.7674 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -2.0608 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 1.4969 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -1.0700 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 1.3308 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5120 0.1400 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 0.0221 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6077 0.0497 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 0.5037 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7462 0.3855 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4734 0.6264 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2197 -2.0591 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 0.0469 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 -0.1615 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6838 -0.0909 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 0.4779 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3132 -3.6435 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8781 3.3942 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8103 2.1054 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 0.9742 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0399 1.0174 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 31 1 0 0 0 0
7 22 1 0 0 0 0
7 32 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
14 16 2 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxychromen-4-one
4.2 InChl
InChI=1S/C15H10O7/c16-8-3-1-6(5-10(8)18)14-13(21)11(19)7-2-4-9(17)12(20)15(7)22-14/h1-5,16-18,20-21H
4.3 InChlKey
RHTZDFORBKRGQU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3)O)O)O)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
