3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
1.3650 2.0562 -0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -1.7127 0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 1.0587 2.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3859 -2.6442 0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8393 0.4964 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 -0.6407 -0.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5319 0.6422 0.3611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0400 1.6646 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 -0.5792 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 0.3038 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 -0.3158 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 0.9905 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 0.5290 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -1.3532 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -0.2388 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 1.2645 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0930 -1.0762 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5147 0.2302 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 0.2117 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -0.5560 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -0.3310 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 1.0572 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0632 1.2996 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5737 2.5733 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 -0.4302 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 2.2810 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 -1.8832 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0841 0.3869 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8687 -0.9802 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 1.1426 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4214 -2.7342 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3409 -0.3326 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4763 -0.4202 -0.0732 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 13 1 0 0 0 0
3 30 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2
4.3 InChlKey
WNHXBLZBOWXNQO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(=O)C2=C(C=C(C=C2O1)O)O)C3=C(C=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
