3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-0.3358 0.5453 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 -2.8257 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 2.6142 -0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7996 2.1656 -0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 -2.5308 0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7734 -0.4058 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 -3.3245 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9260 1.1913 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 -0.4937 -2.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2779 2.0354 1.7876 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -1.0414 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6757 0.2592 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5658 -0.5069 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 -1.8048 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5586 1.3388 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 -2.1616 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 -0.0625 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5456 -1.2728 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9344 1.1119 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4267 -0.1913 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4714 0.7859 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 -0.4900 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1255 -0.0688 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 1.2070 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 0.7797 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 -3.1152 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8288 3.2863 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2374 2.5973 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8887 0.3780 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 1.1186 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -1.1455 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 -3.1948 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2255 0.4552 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 -3.9346 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -3.4442 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 -2.2573 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4555 4.2885 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 2.7541 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7493 3.3808 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 2.9677 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7373 1.7837 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9508 3.4144 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 -1.0745 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 2.2246 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6694 0.3202 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9107 -0.6270 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8731 0.8360 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 23 1 0 0 0 0
9 43 1 0 0 0 0
10 24 1 0 0 0 0
10 44 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
22 23 2 0 0 0 0
22 31 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,5-dihydroxy-4-methoxyphenyl)-5,6-dihydroxy-3,7,8-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O10/c1-25-15-8(20)5-7(6-9(15)21)14-17(26-2)12(23)10-11(22)13(24)18(27-3)19(28-4)16(10)29-14/h5-6,20-22,24H,1-4H3
4.3 InChlKey
UPLDEGKZHMADGM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)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
