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
0.1470 0.7046 -0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 2.8652 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -2.7446 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3342 0.0397 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7427 -2.1747 -0.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 2.5593 -0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -3.0988 -0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1298 0.7336 2.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4344 1.0258 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 -0.7854 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 0.4890 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 -0.3941 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 1.6149 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -1.9554 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 -1.6741 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 -0.9443 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 0.1832 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4177 -0.0224 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 1.4604 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 0.1835 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 0.1250 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 0.5361 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 0.4777 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1166 0.6832 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 3.2215 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 -3.1004 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9497 -0.0083 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 0.0831 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 -0.0312 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9264 0.5907 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0735 -2.8755 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1508 2.2643 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8203 2.6361 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 4.2764 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4205 3.1102 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8836 -3.4298 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2633 -2.2921 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4692 -3.9438 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0312 -0.0865 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7371 0.9026 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6065 -0.8854 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 0.6228 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6856 1.4650 0.4424 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 15 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 14 2 0 0 0 0
8 22 1 0 0 0 0
8 42 1 0 0 0 0
9 24 1 0 0 0 0
9 43 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 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 33 1 0 0 0 0
25 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3
4.3 InChlKey
AOOSHVWNBJZOEH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)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
