3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.6033 0.6544 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 -2.7377 -0.6678 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9692 2.4045 0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 2.7670 0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 -2.2625 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -3.1409 -0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 0.3786 1.7899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6477 1.0924 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 -0.8568 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9488 0.4165 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 -0.4203 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 -1.6952 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6585 -0.0253 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 -2.0001 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 1.5176 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 -1.0394 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 1.3395 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7044 0.0634 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 -0.0080 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1970 0.3330 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8039 0.3665 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 0.7244 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5371 0.7076 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1715 -3.3091 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 3.0785 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -0.8263 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9462 2.4779 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7791 -0.0713 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 -0.2743 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 0.3253 -2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 0.9846 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9521 3.3942 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8084 -2.9499 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 -4.1471 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -3.7073 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 -2.6075 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1372 2.4080 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 3.4551 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 3.9269 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9631 -1.0994 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 -1.6404 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8431 -0.6577 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0266 2.6098 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6466 2.8256 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4442 3.0691 -1.2889 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 32 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 14 2 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 23 2 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 31 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 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
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-5,8-dihydroxy-3,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-10(20)8-13(25-3)15(21)18(14)27-17/h5-8,20-21H,1-4H3
4.3 InChlKey
HVUBHXRYARBAGR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)O)OC)OC
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
