3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-0.2634 0.8502 0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1649 -2.4942 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 2.4542 -0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0071 -2.2186 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 -2.9991 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6775 -0.1112 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 0.7807 -1.7392 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9634 1.5160 0.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 -0.7325 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 0.5616 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 -0.1932 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2627 -1.4839 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 -1.8426 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 0.2540 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 -0.9670 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4622 1.6318 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 1.4018 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3367 0.1050 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 0.3086 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 0.6229 1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 0.7319 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 1.0461 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 1.1006 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6639 -3.0379 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 3.1102 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 -0.3954 -2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 2.6425 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 0.0340 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 0.5861 2.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 1.3321 2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3132 -2.8771 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 -1.0643 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 -2.3098 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8563 -3.4640 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3499 -3.8513 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8049 2.4131 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8605 3.9182 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4100 3.5414 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 1.5313 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 -1.2243 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3474 -0.6701 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2665 -0.1886 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 23 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3
4.3 InChlKey
QQBSPLCHDUCBNM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)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
