3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
4.4641 -2.4043 0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 -0.0537 -0.9596 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -2.0395 -0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 -1.4585 1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 2.6770 1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 2.2026 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2459 -1.3668 -1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2144 0.2600 0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 -0.4862 -1.2129 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5730 -1.1838 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -1.3602 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2130 -0.9409 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 0.9320 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0802 -2.1229 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 -1.6092 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 -1.9254 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2651 -2.7965 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 -2.5404 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9598 -1.1263 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8130 -0.1412 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 1.1571 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 2.0079 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 2.4580 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8174 3.3088 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 0.5666 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5092 3.5338 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 0.4974 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7165 1.3134 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -0.4016 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4227 -0.4846 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 1.2305 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9087 0.3315 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 3.5148 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3385 -2.6780 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6307 1.1286 1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 -0.4280 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 -0.7945 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 -2.2226 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 -3.5125 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -3.0488 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 0.3416 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9460 1.8496 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5368 4.1465 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6200 1.2671 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 4.5520 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7134 -1.0414 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3709 1.8908 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6891 3.6331 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1078 4.0911 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4661 3.4838 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 4.0108 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3613 -3.1711 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7210 -2.6373 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0347 -3.2595 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6951 0.9381 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1120 0.9039 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5392 2.1820 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 48 1 0 0 0 0
6 28 1 0 0 0 0
6 33 1 0 0 0 0
7 30 1 0 0 0 0
7 34 1 0 0 0 0
8 32 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 25 2 3 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 31 2 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 47 1 0 0 0 0
33 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(3-hydroxyphenyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
4.2 InChl
InChI=1S/C27H22O8/c1-31-20-13-22(33-3)21(32-2)10-15(20)11-23-26(30)17-7-8-19-25(27(17)35-23)18(12-24(29)34-19)14-5-4-6-16(28)9-14/h4-11,13,18,28H,12H2,1-3H3
4.3 InChlKey
XCTQNBKNUWAIOS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C4=C(C=C3)OC(=O)CC4C5=CC(=CC=C5)O)OC)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
