3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
-3.5827 1.0440 2.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1928 1.1093 -0.2513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7533 2.6987 3.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 4.8570 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 -0.8087 -2.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0739 3.8512 -1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8401 -1.8831 -4.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 -4.1983 -0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2946 1.5210 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 0.4788 -0.2554 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9861 0.2457 0.8972 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8276 1.0096 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 1.3230 1.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 2.1162 0.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3475 1.8339 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 1.2708 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 -0.7625 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4041 0.5861 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9155 3.5135 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4188 1.8916 2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 2.1420 2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 1.2977 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 0.1695 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 2.5447 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -1.1812 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 -1.6619 0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3522 3.7419 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 -1.9215 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8985 -0.7495 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2420 -0.4057 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8738 1.8922 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 0.2842 -1.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2530 -2.9894 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 2.6616 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2281 -1.7666 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6430 -1.8953 -3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -3.0674 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 1.5264 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5492 -0.0915 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1810 2.2065 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 -3.0543 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0187 1.2147 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 -3.4642 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 -2.7274 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2799 -1.0141 2.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8983 -4.6560 2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2764 -4.9330 3.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6976 -5.8002 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3157 1.2925 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9789 -0.7902 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 2.0104 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2089 1.0534 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 4.2768 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 3.6309 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7818 2.1326 3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 -1.1038 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 -1.9481 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -0.9512 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0650 -1.9403 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2559 0.1528 -2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8877 -1.4267 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 2.6833 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 -3.7448 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -2.8284 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1013 1.6180 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1970 -0.8684 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5342 3.2282 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 2.8434 4.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9855 -3.9472 -3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -2.7305 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 -2.7011 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 -3.7542 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8016 -2.4924 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -0.3155 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 -1.0784 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0101 -0.5383 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5403 4.5536 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -1.0026 -4.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -4.0264 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4497 2.4673 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -5.7853 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -4.0793 3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 -5.1671 4.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 -6.0210 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 -6.6967 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 -5.6142 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 68 1 0 0 0 0
4 27 2 0 0 0 0
5 32 1 0 0 0 0
5 76 1 0 0 0 0
6 34 1 0 0 0 0
6 77 1 0 0 0 0
7 36 1 0 0 0 0
7 78 1 0 0 0 0
8 37 1 0 0 0 0
8 79 1 0 0 0 0
9 42 1 0 0 0 0
9 80 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 49 1 0 0 0 0
11 18 1 0 0 0 0
11 50 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 51 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
16 52 1 0 0 0 0
17 28 2 0 0 0 0
17 29 1 0 0 0 0
18 30 2 0 0 0 0
18 31 1 0 0 0 0
19 27 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 2 0 0 0 0
20 55 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 32 1 0 0 0 0
24 27 1 0 0 0 0
24 34 2 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 33 1 0 0 0 0
26 35 1 0 0 0 0
26 58 1 0 0 0 0
28 37 1 0 0 0 0
28 59 1 0 0 0 0
29 36 2 0 0 0 0
29 60 1 0 0 0 0
30 39 1 0 0 0 0
30 61 1 0 0 0 0
31 40 2 0 0 0 0
31 62 1 0 0 0 0
32 38 2 0 0 0 0
33 43 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 38 1 0 0 0 0
35 44 1 0 0 0 0
35 45 2 0 0 0 0
36 41 1 0 0 0 0
37 41 2 0 0 0 0
38 65 1 0 0 0 0
39 42 2 0 0 0 0
39 66 1 0 0 0 0
40 42 1 0 0 0 0
40 67 1 0 0 0 0
41 69 1 0 0 0 0
43 46 2 0 0 0 0
43 70 1 0 0 0 0
44 71 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
45 74 1 0 0 0 0
45 75 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
48 84 1 0 0 0 0
48 85 1 0 0 0 0
48 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)13-28-30(43)16-32(45)37-33(46)18-34(48-39(28)37)27-15-29-35(17-31(27)44)47-38(21-7-9-24(40)10-8-21)36(29)23-11-25(41)14-26(42)12-23/h5,7-12,14-17,22,34,36,38,40-45H,3,6,13,18H2,1-2,4H3/t22-,34?,36-,38+/m1/s1
4.3 InChlKey
DBXQAEOPCKROBN-OKPFHGMTSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC4=C(C=C3O)OC(C4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)C(=C)C)C
4.5 lsomeric SMILES
CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC4=C(C=C3O)O[C@H]([C@@H]4C5=CC(=CC(=C5)O)O)C6=CC=C(C=C6)O)C(=C)C)C
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
