3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-0.8701 -0.7575 0.9756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 3.5183 -1.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1580 -2.7606 1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -0.7514 -2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6312 0.3068 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2757 -1.5741 -1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4415 1.0525 1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9851 0.3299 -0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 1.3649 -0.1955 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4219 0.5868 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6248 0.5822 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 -0.6216 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 2.8445 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 0.5151 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8585 0.8613 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -0.0920 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 -1.5844 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2170 0.1796 -1.2021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6398 -1.3078 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4105 0.1324 -0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4181 -0.5067 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 1.4709 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 -0.5722 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 1.4055 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3213 1.1941 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6455 0.3839 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -3.6903 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3319 -2.5103 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 1.2314 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2643 1.0326 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 3.0189 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 3.2847 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0281 1.7928 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 1.1645 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 -2.0128 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 -0.8617 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -1.2166 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 2.2708 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0613 4.4592 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 2.1565 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 1.0884 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3613 2.1998 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.8741 -2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3583 0.2839 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8778 -4.5705 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0815 -3.2849 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5440 -4.0272 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3628 1.7427 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4194 1.0706 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8937 -3.2378 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 -3.0709 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 -2.0311 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 17 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 25 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-1-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,2,3-triol
4.2 InChl
InChI=1S/C20H24O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,18-19,21-25H,8-9H2,1-2H3/t13-,15-,18-,19+/m0/s1
4.3 InChlKey
APJXMEVQVACVMD-KNEBKQPDSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C(C(CO)O)O
4.5 lsomeric SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)[C@@H]([C@H](CO)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
