3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 0 0 0 0 0 0999 V2000
1.0762 1.0748 1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7841 -1.8205 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 2.2115 1.3685 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9543 0.7839 -2.8233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 2.6234 0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5023 -1.8855 0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3046 1.2179 2.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 -3.9515 -0.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5214 -3.8379 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 0.9242 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 0.4044 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 1.2589 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 1.7587 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 -0.9659 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7520 1.0959 -2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 -1.4862 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 1.2740 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 1.9281 -2.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0199 2.0868 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 1.5969 -3.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 1.9113 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 -0.6073 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 0.7699 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 1.3804 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7843 -2.9256 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 1.5413 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9086 -3.7285 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 -3.2014 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 0.1823 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5923 -0.4941 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 0.1681 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6987 2.2384 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8356 1.5608 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9372 -0.5711 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8439 -1.8890 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 -2.6275 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2825 2.3163 -3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8040 2.4844 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 1.7322 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3926 -0.9793 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1840 1.4392 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5622 -3.3347 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9610 -4.8039 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 -0.4014 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7453 3.3112 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 0.4427 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7510 2.1204 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0908 3.0577 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8684 -0.0479 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6988 -2.4581 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 17 1 0 0 0 0
5 48 1 0 0 0 0
6 30 1 0 0 0 0
6 36 1 0 0 0 0
7 24 2 0 0 0 0
8 28 2 0 0 0 0
9 36 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 13 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 23 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 31 2 0 0 0 0
26 32 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
29 30 2 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 31 1 0 0 0 0
31 44 1 0 0 0 0
32 33 2 0 0 0 0
32 45 1 0 0 0 0
33 47 1 0 0 0 0
34 35 2 0 0 0 0
34 49 1 0 0 0 0
35 36 1 0 0 0 0
35 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-8-(7-hydroxy-2-oxochromen-8-yl)-3-(2-oxochromen-7-yl)oxychromen-2-one
4.2 InChl
InChI=1S/C27H14O9/c28-17-7-2-14-5-10-22(31)35-25(14)23(17)24-18(29)8-3-15-11-20(27(32)36-26(15)24)33-16-6-1-13-4-9-21(30)34-19(13)12-16/h1-12,28-29H
4.3 InChlKey
GDHDMCIEKMVPIP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=C(C(=C(C=C4)O)C5=C(C=CC6=C5OC(=O)C=C6)O)OC3=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
