3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-2.9444 2.3801 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0777 6.1119 0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4640 -3.0508 -0.2306 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 -3.5812 -0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5415 -0.9245 -4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6168 -2.1744 2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 -2.5410 1.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1584 -1.9982 0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2340 0.6642 0.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6627 0.9647 -0.4277 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6787 2.0488 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 2.9596 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -0.3646 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 0.1244 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6213 2.4858 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 4.3242 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 -0.1675 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0132 -1.5116 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 3.8612 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 -1.0901 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 0.5638 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 4.7746 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 1.5692 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6973 -2.4616 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3680 -1.1175 -2.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0880 -1.8653 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2705 -0.2113 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8748 -2.2645 -2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6659 -1.4259 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8522 1.4944 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 0.5775 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 -0.5625 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2342 0.8495 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8244 -3.4264 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8537 -1.4306 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2997 -0.0184 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1095 -1.1586 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8680 -2.4075 3.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 0.3480 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7528 0.8071 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 5.0227 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 0.7252 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -1.6731 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8774 4.2383 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6294 -1.3809 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9968 1.5009 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5775 0.9263 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 0.1416 3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -3.0049 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 2.1627 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 6.2476 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 -4.1259 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 -1.6780 -4.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9016 -1.7141 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8225 -0.8175 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4007 1.7341 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2439 -4.3927 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 -3.5773 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0467 -2.7205 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2729 0.2057 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9458 -1.6498 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -2.1137 3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -3.3771 3.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -1.6729 3.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 22 1 0 0 0 0
2 51 1 0 0 0 0
3 26 1 0 0 0 0
3 34 1 0 0 0 0
4 24 1 0 0 0 0
4 52 1 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 29 1 0 0 0 0
6 54 1 0 0 0 0
7 35 1 0 0 0 0
7 38 1 0 0 0 0
8 37 1 0 0 0 0
8 61 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 39 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 25 1 0 0 0 0
17 42 1 0 0 0 0
18 24 2 0 0 0 0
18 43 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
21 27 2 0 0 0 0
21 46 1 0 0 0 0
23 30 2 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
32 55 1 0 0 0 0
33 36 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 60 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2S,3S)-6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C30H26O8/c1-36-25-9-16(4-7-23(25)34)3-5-17-10-22(33)15-27-28(17)29(19-11-20(31)14-21(32)12-19)30(38-27)18-6-8-24(35)26(13-18)37-2/h3-15,29-35H,1-2H3/b5-3+/t29-,30+/m0/s1
4.3 InChlKey
KQCRUBALDHAYMJ-FHJBEINISA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O
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
