3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.2412 0.6270 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -2.1563 0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0850 2.5861 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 -3.1383 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5641 0.6861 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 0.4452 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7131 -0.8139 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 1.5895 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 0.2071 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1041 -0.9392 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3041 1.4687 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 -0.4918 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -2.0035 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 -1.7547 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 2.9449 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5013 -0.1831 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3888 0.0867 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 -1.0854 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 1.0128 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7684 -0.7937 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3344 1.3046 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2332 0.4013 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -2.6269 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4411 2.9487 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 3.7153 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 3.2407 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7397 -0.9482 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8129 0.6046 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8069 0.5095 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 -2.0163 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2932 1.7312 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0617 -2.8699 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0286 2.3656 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4582 -1.5031 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 2.2363 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0374 -0.0473 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 11 1 0 0 0 0
3 33 1 0 0 0 0
4 13 2 0 0 0 0
5 22 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
14 23 1 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 18 2 0 0 0 0
16 19 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethylchromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-7,18,20-21H,1-2H3
4.3 InChlKey
VDYGMHWAKRDYQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C)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
