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
-1.3613 0.6173 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 1.5508 1.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5658 -0.8337 -2.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9372 0.6020 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 -2.4348 1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 -2.6207 1.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 2.4341 -1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8707 -0.1253 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5722 -0.3832 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 -0.5900 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7241 0.4927 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0490 -1.4735 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 -0.6045 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 0.5985 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 -1.6488 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 0.8429 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -0.3602 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 0.3635 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7430 -0.6633 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4910 1.5116 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 1.4421 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 0.3567 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 2.9667 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1348 -2.1380 -2.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7972 0.0971 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 -1.1686 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 0.9752 1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2472 -1.4998 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 2.3582 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5920 0.2938 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 -2.2014 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 3.3931 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1434 3.2290 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 3.3851 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 -2.8836 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8854 -2.1754 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6221 -2.3695 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3744 -0.7796 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0194 0.8832 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7377 -0.2023 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5764 2.2237 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 15 2 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
19 22 2 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
22 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
3,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3
4.3 InChlKey
NJNGYVOYOVPWBB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C=C(C=C3)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
