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
-4.6084 2.5463 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 -0.0777 0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7217 2.0404 0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 1.6821 -0.8426 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -4.6089 -1.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 -0.6069 -2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3093 -0.0098 2.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0578 -0.1750 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6576 0.3091 1.2264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7318 1.1681 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 1.1228 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 0.9389 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 -1.0098 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 2.2568 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5461 1.7612 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5094 1.9037 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 3.0865 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0247 2.8399 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 1.2487 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 0.0808 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 -1.0127 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -2.2164 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -2.2220 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9920 -3.4257 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6473 -0.7119 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 -3.4285 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 -0.5702 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0330 -0.3533 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -0.6548 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7793 -0.5224 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 -0.2208 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 -0.3053 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0812 -0.8301 -3.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 -1.1645 2.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5219 1.1417 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 0.0765 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 1.8591 2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6549 0.4681 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 3.9169 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3729 3.4674 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9602 -0.0945 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 -2.2313 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5344 -2.2109 -2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 -4.3624 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 -1.5309 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 -0.2853 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 -0.8469 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4455 -4.4239 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5401 -0.8634 -4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3646 -0.0017 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5975 -1.8001 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4331 -1.7528 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1544 -1.7803 3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6376 -0.8326 3.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5809 1.0808 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9732 1.5667 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4182 1.7882 0.0965 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 26 1 0 0 0 0
5 48 1 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 31 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
23 43 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 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-(4-hydroxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
4.2 InChl
InChI=1S/C27H22O8/c1-31-21-11-14(12-22(32-2)27(21)33-3)10-20-25(30)17-8-9-19-24(26(17)35-20)18(13-23(29)34-19)15-4-6-16(28)7-5-15/h4-12,18,28H,13H2,1-3H3
4.3 InChlKey
LZYDSIIUIVPLLF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C=C2C(=O)C3=C(O2)C4=C(C=C3)OC(=O)CC4C5=CC=C(C=C5)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
