3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
0.4354 -3.8083 1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 0.8859 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6655 2.2167 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 0.3199 -1.5702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -2.5298 -1.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6315 -2.1303 -1.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 -4.4660 2.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 0.0219 -1.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 -1.0813 1.6715 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9095 -1.4157 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 -2.2205 2.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 -0.6848 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 -2.7550 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7391 -0.4268 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8890 -0.7876 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6403 -3.5834 1.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0877 0.5851 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 -1.5896 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 -3.1226 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2247 -2.1327 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1691 0.9492 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1329 -1.2312 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7053 0.0337 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 0.2700 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 1.8815 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2973 1.6591 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 2.5946 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4919 1.4765 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6650 3.2458 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1849 -2.7451 -2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 4.1703 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 3.6114 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -3.3989 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 5.4605 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 4.9015 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 5.8260 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -0.2250 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 -2.0671 3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0571 -2.2476 3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6831 1.2989 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 -2.5546 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 -4.1727 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 2.4567 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 2.8437 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0594 3.4967 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1783 1.7840 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0874 1.1984 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1817 -2.8369 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 -1.9124 -3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 -3.6762 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 3.9029 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 2.9039 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5096 -3.9846 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0709 -3.9530 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9452 -3.3043 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 6.1801 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0626 5.1858 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 6.8304 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 22 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 24 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
15 20 2 0 0 0 0
15 24 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 29 1 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 34 1 0 0 0 0
31 51 1 0 0 0 0
32 35 2 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 36 2 0 0 0 0
34 56 1 0 0 0 0
35 36 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C28H22O8/c1-31-20-14-21-25(28-26(20)18(29)13-19(36-28)15-6-4-3-5-7-15)17(12-24(30)35-21)16-10-22(32-2)27-23(11-16)33-8-9-34-27/h3-7,10-11,13-14,17H,8-9,12H2,1-2H3
4.3 InChlKey
MIOHNCLACYWMDL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OCCO2)C3CC(=O)OC4=CC(=C5C(=O)C=C(OC5=C34)C6=CC=CC=C6)OC
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
