3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.0356 -0.8253 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 1.7841 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2118 -2.9445 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 2.6861 -0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6468 2.8648 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3244 -0.7452 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 0.5354 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3273 -0.6966 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8119 0.3218 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 0.6058 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 1.7556 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 1.5682 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 0.0426 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0816 -1.8685 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -1.8025 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -0.5676 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8890 0.0212 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 -0.2009 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2560 -0.2434 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3586 -0.4654 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 -0.4868 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 2.4518 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 -2.8055 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0156 -0.9854 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5883 -2.8316 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1874 -0.4573 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 0.2085 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 -0.1878 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7431 -0.2587 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8686 -0.6458 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0589 2.4278 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7329 3.4630 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 2.5213 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2414 1.9241 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 -2.2356 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0566 -3.8116 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9407 -2.3885 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9956 -0.1058 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6422 -1.8837 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0645 -1.1728 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,20H,1-3H3
4.3 InChlKey
SGPXJCVFCJANKN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)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
