3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.1387 -0.3697 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6412 -2.6041 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 2.2285 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 -2.4602 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8165 3.3010 -0.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 -2.1435 -0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1849 -0.1790 0.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 0.9842 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5040 -0.2402 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 0.7674 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 -1.4024 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 2.1941 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 0.5160 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5373 1.0568 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 2.0015 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6515 -1.3343 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2894 -0.1074 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -0.7080 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 1.5008 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 -0.9454 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 1.2634 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 0.0403 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 -3.3598 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 2.8870 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3753 -0.0521 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9606 -1.4871 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 2.4579 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9830 2.0379 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5852 2.9644 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3449 -2.2223 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6495 -2.8040 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 -3.6141 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -4.2863 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4425 -2.1341 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 0.6121 0.5992 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 11 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 12 2 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O7/c1-22-15-12(21)5-10(19)14-11(20)6-13(23-16(14)15)7-2-3-8(17)9(18)4-7/h2-6,17-19,21H,1H3
4.3 InChlKey
FPSMUVCMXQTXND-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC(=C(C=C3)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
