3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-5.3146 -0.9021 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8310 -2.3288 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 2.4009 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5905 1.4945 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6706 -0.2740 -0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4795 1.7426 0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3401 0.1141 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 0.8049 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0013 -0.5260 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8543 1.5440 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2058 -0.1498 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1716 -0.1112 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 1.8744 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2740 0.0563 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 1.0969 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 -1.2691 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -1.5629 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 0.3439 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 -0.8350 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -2.0497 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5450 -0.6894 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 -1.2194 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 -0.0201 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7322 -1.0801 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 0.1195 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 -0.4106 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1585 0.8892 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6525 0.9468 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5978 2.3375 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 2.9135 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0628 0.5306 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6177 -0.0372 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5830 -1.1793 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 0.0294 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0272 0.5708 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5481 -1.1400 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 -2.5978 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 -2.9790 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 2.4675 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -1.7396 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 0.3955 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3503 -1.4946 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 0.6409 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0959 0.0751 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0220 1.8493 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9363 0.9849 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 39 1 0 0 0 0
4 18 2 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 2 0 0 0 0
10 29 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
16 17 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
27 28 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
4.2 InChl
InChI=1S/C22H18O6/c1-12(23)27-14-6-4-13(5-7-14)16-11-26-18-10-17-15(8-9-22(2,3)28-17)20(24)19(18)21(16)25/h4-11,24H,1-3H3
4.3 InChlKey
UGAJYYNANGVRBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1=CC=C(C=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=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
