3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.0322 -0.5850 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 -2.7474 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 0.0626 -0.3352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9346 2.2783 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 2.8621 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3842 -2.4503 -0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 3.2081 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2474 -0.8878 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0592 -0.3852 -2.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9542 0.8969 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -0.3739 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8046 0.5150 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 -1.5006 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 1.0515 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 2.0678 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3828 1.7914 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 0.1478 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 -0.0769 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 -1.3505 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 0.0521 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8283 -0.1052 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -0.2954 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1775 -0.4528 1.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9305 -0.5479 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 -3.4102 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2267 0.0571 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1850 0.1781 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 0.2469 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 -0.0357 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6353 -0.6488 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 2.9801 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 2.5473 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3072 -2.1564 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -4.3891 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 -3.5582 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7848 -2.8394 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0555 -0.8755 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2937 0.1384 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9346 0.9118 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9605 -0.6739 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1912 -0.2499 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0231 0.7091 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1078 0.8749 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 15 2 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
9 22 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
21 29 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O9/c1-24-9-5-4-7(6-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3
4.3 InChlKey
BWMPBUKVVAIQMC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)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
