3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 0 0 0 0 0 0999 V2000
-4.7515 0.6950 0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 0.6949 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -0.9000 -1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 -0.8999 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4013 2.5028 1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 2.5027 -1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6270 -1.3446 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6270 -1.3446 0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 0.8033 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 0.8033 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -0.0476 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 -0.0476 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5536 -0.0601 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5535 -0.0601 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 0.8225 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4014 0.8224 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2250 1.6627 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 1.6627 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5912 1.6920 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 1.6919 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0727 -0.7399 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 -0.7399 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 -0.2530 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1484 -0.2530 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5563 -0.5328 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5563 -0.5328 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0703 -1.4891 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0703 -1.4890 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4103 0.1507 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4103 0.1507 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4382 -1.7617 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4382 -1.7617 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7782 -0.1219 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7781 -0.1220 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2921 -1.0782 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2922 -1.0782 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 2.3509 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 2.3508 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 -1.4992 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 -1.4992 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 -1.4156 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -1.4155 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4313 -2.0386 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4314 -2.0385 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0489 0.9023 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0488 0.9023 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 3.0201 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 3.0200 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8264 -2.5091 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8264 -2.5091 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4388 0.4134 1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4387 0.4133 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8066 -2.0309 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8066 -2.0309 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 17 1 0 0 0 0
5 47 1 0 0 0 0
6 18 1 0 0 0 0
6 48 1 0 0 0 0
7 35 1 0 0 0 0
7 53 1 0 0 0 0
8 36 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 43 1 0 0 0 0
28 32 1 0 0 0 0
28 44 1 0 0 0 0
29 33 2 0 0 0 0
29 45 1 0 0 0 0
30 34 2 0 0 0 0
30 46 1 0 0 0 0
31 35 2 0 0 0 0
31 49 1 0 0 0 0
32 36 2 0 0 0 0
32 50 1 0 0 0 0
33 35 1 0 0 0 0
33 51 1 0 0 0 0
34 36 1 0 0 0 0
34 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4,6-dihydroxy-2-(4-hydroxyphenyl)-1-benzofuran-5-yl]-2-(4-hydroxyphenyl)-1-benzofuran-4,6-diol
4.2 InChl
InChI=1S/C28H18O8/c29-15-5-1-13(2-6-15)21-9-17-23(35-21)11-19(31)25(27(17)33)26-20(32)12-24-18(28(26)34)10-22(36-24)14-3-7-16(30)8-4-14/h1-12,29-34H
4.3 InChlKey
YSNFTBUNYUJZBS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC3=C(O2)C=C(C(=C3O)C4=C(C5=C(C=C4O)OC(=C5)C6=CC=C(C=C6)O)O)O)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
