3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-0.6623 -0.8284 -2.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 0.9909 -3.9380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0556 4.5656 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 2.5236 3.6734 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3240 -4.9169 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -3.4157 1.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 0.2806 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5347 -0.4269 -1.4401 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5078 0.6364 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -0.0462 -2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3954 1.4318 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -1.6266 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 1.4379 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 0.0480 -3.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 1.4467 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 2.4802 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6196 1.5579 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 0.8670 -3.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 -1.4811 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6630 -2.8768 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 2.1322 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 3.5428 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 2.5094 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 -2.5872 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 -3.9829 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 3.5573 1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 -3.8381 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 1.6343 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 0.3063 1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 -0.6022 2.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 -0.0071 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 -1.8589 2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6024 -1.2638 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1355 -2.1897 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3465 -0.4463 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 0.2459 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -0.4972 -4.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1569 0.6340 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 2.4910 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4792 2.1932 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 -0.5117 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 -3.0113 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 3.1246 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2845 -2.4609 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8632 -4.9543 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2285 4.3857 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 2.2287 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 1.5901 -3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 5.2129 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 3.3308 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2104 -4.6347 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 -0.3562 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4190 0.7095 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6970 -2.5716 3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4382 -1.5121 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2702 -3.9262 2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 18 1 0 0 0 0
2 48 1 0 0 0 0
3 22 1 0 0 0 0
3 49 1 0 0 0 0
4 23 1 0 0 0 0
4 50 1 0 0 0 0
5 27 1 0 0 0 0
5 51 1 0 0 0 0
6 34 1 0 0 0 0
6 56 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 23 1 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 25 2 0 0 0 0
20 42 1 0 0 0 0
21 28 2 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 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
26 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m1/s1
4.3 InChlKey
FQWLMRXWKZGLFI-HQAJZZHBSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C\C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)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
