3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-2.8915 1.9742 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 -2.0329 1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1136 5.8989 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2126 -1.2288 4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 -3.7140 0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8705 -2.6815 -2.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1072 -2.0267 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0377 0.3830 0.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5447 0.5735 0.3993 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5866 1.7984 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 2.6353 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3547 -0.6239 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4327 -0.3061 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 2.3237 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5679 4.0101 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 -1.7175 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 -0.4598 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8445 3.7107 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -1.5667 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8555 0.1553 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 4.5487 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 1.4870 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2438 -1.3890 3.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 -2.6468 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 -2.3648 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6745 -0.6427 -2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -2.4825 2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 -1.9028 -2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4943 1.1349 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7067 0.3031 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0603 -0.5100 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 0.3513 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2085 -1.2967 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6175 -0.4355 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9871 -1.2594 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 0.1007 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 0.3814 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 4.6502 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3386 -1.8534 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 0.3914 2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 4.1511 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 1.1278 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 1.1854 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9591 -3.3472 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9981 -0.2788 -3.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3981 -3.2068 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 1.4894 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 -2.9226 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 6.0993 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 -1.9617 4.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 -4.2507 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0462 -3.5178 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 -0.5839 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 0.9893 -3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4834 -1.9377 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2203 -0.4019 -3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2108 -2.5324 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 19 1 0 0 0 0
2 48 1 0 0 0 0
3 21 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 24 1 0 0 0 0
5 51 1 0 0 0 0
6 28 1 0 0 0 0
6 52 1 0 0 0 0
7 35 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
15 38 1 0 0 0 0
16 24 1 0 0 0 0
16 39 1 0 0 0 0
17 23 2 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
22 29 2 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 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 35 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C28H22O7/c29-18-5-2-15(3-6-18)1-4-16-9-22(33)14-25-26(16)27(17-10-20(31)12-21(32)11-17)28(35-25)23-8-7-19(30)13-24(23)34/h1-14,27-34H/b4-1+/t27-,28+/m1/s1
4.3 InChlKey
KYXFGKLZVUDIIX-YVYUXZJTSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=C(C=C(C=C4)O)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=C(C=C(C=C4)O)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
