3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.4704 0.6536 -0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 2.7296 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2793 -2.3978 0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9780 2.3017 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9261 -2.7245 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8130 -3.2033 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 -0.9195 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8719 0.3760 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 -1.1426 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6269 -0.0576 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 1.4591 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1246 1.2407 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 -0.4008 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4307 -2.0438 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 -1.6959 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7726 0.0357 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1060 -0.2828 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 0.1615 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 0.3234 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 0.5742 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 0.7358 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 3.4157 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4390 0.8616 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 -1.3386 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5529 0.0906 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 0.2223 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9355 -0.0585 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9336 0.2307 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -3.0627 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9044 2.0179 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2923 0.6719 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 0.9595 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 -2.3650 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 4.4125 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 3.5266 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 2.8896 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4762 1.1829 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 14 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 12 2 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 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 23 2 0 0 0 0
20 31 1 0 0 0 0
21 23 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-8-methoxy-6-methyl-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-8-11(18)10-13(20)14(21)15(9-6-4-3-5-7-9)23-16(10)17(22-2)12(8)19/h3-7,18-19,21H,1-2H3
4.3 InChlKey
YFIWRRATEOOANM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=C1O)OC)OC(=C(C2=O)O)C3=CC=CC=C3)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
