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
-3.0832 -1.7839 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5589 -5.8523 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 1.2100 3.8820 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 3.6531 -0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4766 3.0896 -1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0179 1.8047 -1.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2443 -0.2922 -0.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6245 -0.4052 0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8496 -1.7308 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 -2.5081 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2994 0.6687 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 0.5282 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -2.3233 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -3.8881 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2542 1.7305 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0197 0.4937 1.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4503 -3.7169 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 -4.4944 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 1.7999 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 0.1163 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5228 -1.5505 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8922 1.3804 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 2.6171 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7874 2.6609 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3652 0.9772 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 2.4420 1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5507 2.2495 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 -1.1110 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -0.3444 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 0.3271 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7949 -0.3106 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7965 1.0523 -1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9200 0.4145 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 1.0959 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 -0.0083 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5672 -0.1981 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 -4.4754 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 1.8682 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3939 -0.3338 2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 -4.2164 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 2.1329 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 -0.8660 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -1.3627 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9269 3.6510 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9517 0.6457 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 3.1363 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 -1.3516 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 -6.2299 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 1.9116 4.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3445 3.6182 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9112 2.6428 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 0.3396 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8095 -0.8367 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7895 1.5859 -2.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7894 0.4409 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7000 1.7258 -0.8591 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-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-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+
4.3 InChlKey
FQWLMRXWKZGLFI-DAFODLJHSA-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=C3C(C(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
