3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
1.6250 -0.6089 0.8846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 3.6369 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8124 0.2361 -1.5473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3690 4.2465 0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 -0.6487 -2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5033 -2.0779 -0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 -1.6774 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -2.7368 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8394 -2.3156 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 -1.1838 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 -3.3647 1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4749 -2.9525 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -3.9673 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 0.5825 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 0.0035 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 0.9226 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 1.4951 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 1.2176 1.3717 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6586 2.7035 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 2.5405 1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 2.1370 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5913 0.3128 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6888 3.0281 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3755 3.5274 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 0.3175 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 -0.5210 1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8601 -0.5196 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3194 -1.3596 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5684 -1.3358 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 -1.6379 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 -2.2768 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -3.5309 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 -3.0838 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7119 -1.5711 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -1.9781 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 -0.8585 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 -4.1429 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 -2.6085 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 -2.1742 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1171 -3.4420 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 -4.3423 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1328 -4.8291 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0744 0.7065 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 3.0282 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9843 2.3705 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 2.4060 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 3.9683 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3397 0.9502 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 -0.5208 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 -2.0041 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -2.5066 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -1.2118 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 24 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione
4.2 InChl
InChI=1S/C24H22O6/c25-17-12-24(8-2-1-3-9-24)30-23-15(17)5-7-19-22(23)16(11-21(26)29-19)14-4-6-18-20(10-14)28-13-27-18/h4-7,10,16H,1-3,8-9,11-13H2
4.3 InChlKey
PTBJCDHDGPTNSW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC2(CC1)CC(=O)C3=C(O2)C4=C(C=C3)OC(=O)CC4C5=CC6=C(C=C5)OCO6
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
