3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
2.5517 -0.5199 0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 -2.8803 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6726 -5.3690 -0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 1.2073 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0571 4.6487 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 1.3842 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 1.5207 -2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1014 -0.1403 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0050 3.8149 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 -0.5312 0.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7185 -1.5879 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 -2.9662 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -2.9639 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -1.7510 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5386 -1.7959 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 -3.0355 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 0.8536 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9806 -4.1898 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -0.8360 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 -4.2529 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6879 -1.5450 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4116 0.5954 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 1.6047 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 1.3761 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 -1.1837 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 1.4529 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4900 2.8803 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0820 2.6517 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 3.4038 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 -0.9742 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7822 -1.0401 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 1.7979 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 1.8668 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0856 -0.6238 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1322 -0.6897 1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 -0.4815 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3440 2.5984 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 2.6673 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 3.0331 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 -0.7590 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7901 -1.5452 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6059 -1.4336 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5006 -3.2569 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 -3.6937 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 -5.1934 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9293 1.2106 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 0.8111 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 -6.1093 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 3.4562 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1215 3.0553 -2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 -1.0854 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 -1.2032 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5816 -0.4643 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6708 -0.5803 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 2.8792 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 3.0094 -2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3303 5.0237 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8799 0.8597 2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1096 1.9062 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3879 -0.0340 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2832 3.9670 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 48 1 0 0 0 0
4 22 2 0 0 0 0
5 29 1 0 0 0 0
5 57 1 0 0 0 0
6 32 1 0 0 0 0
6 58 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 36 1 0 0 0 0
8 60 1 0 0 0 0
9 39 1 0 0 0 0
9 61 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 34 1 0 0 0 0
30 51 1 0 0 0 0
31 35 2 0 0 0 0
31 52 1 0 0 0 0
32 37 1 0 0 0 0
33 38 2 0 0 0 0
34 36 2 0 0 0 0
34 53 1 0 0 0 0
35 36 1 0 0 0 0
35 54 1 0 0 0 0
37 39 2 0 0 0 0
37 55 1 0 0 0 0
38 39 1 0 0 0 0
38 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-5-hydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone
4.2 InChl
InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1
4.3 InChlKey
SFIBBWQCUADULX-QHCPKHFHSA-N
4.4 Canonical SMILES
C1CC2=C(C3=C(C=C2O)OC(=C3C(=O)C4=C(C=C(C=C4O)O)O)C5=CC=C(C=C5)O)O[C@@H]1C6=CC=C(C=C6)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
