3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.6075 -0.4956 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 2.3875 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -2.6555 0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7665 -2.3472 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8758 0.1733 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 3.3118 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9264 -0.7175 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3095 0.9959 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 -0.2795 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6970 1.1563 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 -1.4048 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4519 0.6042 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9581 -1.2488 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4167 2.1648 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5193 0.0290 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 1.8792 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 0.2582 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8139 1.0984 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 -0.9118 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1698 0.7708 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6815 -1.2396 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6036 -0.3983 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 2.9868 -1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7766 -3.2343 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1441 -2.8834 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 2.7371 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 2.0062 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6300 -1.5816 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 1.4320 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 -2.1507 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0879 1.1187 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8306 4.0339 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4149 2.4856 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 2.9494 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 -2.6245 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7084 -3.3448 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3414 -4.2256 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7044 -2.1439 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 -3.2092 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7869 -3.7507 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4185 -0.0255 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 14 2 0 0 0 0
7 22 1 0 0 0 0
7 41 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 15 2 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 15 1 0 0 0 0
14 16 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 21 2 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 22 1 0 0 0 0
21 30 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-2-(4-hydroxyphenyl)-5,7,8-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-15-13-11(20)8-12(9-4-6-10(19)7-5-9)25-16(13)18(24-3)17(23-2)14(15)21/h4-8,19,21H,1-3H3
4.3 InChlKey
UWQDPASNWYRYIL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C(C2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)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
