3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
2.0211 -1.8736 -0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 2.8829 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 -3.1980 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 -1.8043 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2869 -2.4180 1.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -0.7210 -2.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2102 0.7510 1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9340 -2.1753 0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 2.8967 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7137 1.0851 1.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3033 4.1411 -0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 0.5346 -0.8913 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1891 -0.8476 -1.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0866 0.1652 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 -1.2169 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 -1.1032 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 1.6213 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1774 0.9689 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 -1.8466 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -0.7930 -1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6158 -1.6491 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 0.3533 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4724 -1.0455 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 -1.8847 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 -1.0286 -1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -1.5745 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7945 -1.1262 0.9803 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5464 1.1702 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3139 0.2590 0.5527 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8651 -2.0011 1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2407 1.2954 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 -3.7524 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8319 0.7508 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3358 1.6268 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 -2.7058 2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 -0.1667 -3.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 1.9197 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0006 1.6329 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 2.5823 1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1691 2.8753 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2642 3.2066 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 2.2131 3.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 0.8332 0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3380 -0.9584 -2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5300 1.6186 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 1.5093 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0926 2.0500 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -0.3733 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 -1.8579 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 -1.4861 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 3.5591 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 -0.9848 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3454 2.2104 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9091 0.1374 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4588 -2.9928 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2583 -1.5618 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -4.8411 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9841 -3.4507 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4891 -3.5210 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0901 -0.2678 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 1.1253 2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 1.6788 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -3.4685 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6846 -1.7955 2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 -3.1269 3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0004 0.0238 -4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 -0.8760 -4.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6104 0.7985 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3872 1.6895 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6933 2.6516 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6686 1.6735 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5942 -2.7436 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 3.3539 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4774 1.6648 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3939 4.4581 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4629 1.1347 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8389 2.5825 3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 2.4477 3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 19 1 0 0 0 0
3 32 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 35 1 0 0 0 0
6 25 1 0 0 0 0
6 36 1 0 0 0 0
7 29 1 0 0 0 0
7 69 1 0 0 0 0
8 30 1 0 0 0 0
8 72 1 0 0 0 0
9 39 1 0 0 0 0
9 42 1 0 0 0 0
10 38 1 0 0 0 0
10 74 1 0 0 0 0
11 41 1 0 0 0 0
11 75 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 2 0 0 0 0
18 47 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 52 1 0 0 0 0
28 33 2 0 0 0 0
28 53 1 0 0 0 0
29 31 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 34 2 0 0 0 0
31 37 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 38 1 0 0 0 0
33 60 1 0 0 0 0
34 39 1 0 0 0 0
34 61 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 40 2 0 0 0 0
37 62 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 73 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol
4.2 InChl
InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27-,28+,29+/m1/s1
4.3 InChlKey
LCXGTSCVCJANHX-BVTOZUDXSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C=CCO
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O[C@H](CO)[C@H](C4=CC(=C(C=C4)O)OC)O)OC)/C=C/CO
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
