3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.3969 1.6326 -0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -2.9956 0.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 3.6668 -0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 -1.3304 -0.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1540 0.2282 1.6109 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0122 -2.2775 1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -0.7121 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9727 0.3021 -0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2536 0.0705 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 1.3969 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 -2.0611 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3568 0.2808 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5674 -0.3230 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 2.3727 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 0.6443 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3515 -0.5208 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 1.0623 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 1.9839 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 -0.5414 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 1.0421 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9624 0.2620 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 0.2402 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 -0.9913 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 -1.3343 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2200 -2.0978 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2267 -0.8383 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0526 0.1230 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 -2.0133 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0151 -2.4361 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 -1.3567 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 -1.1050 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 1.6858 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 2.7293 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 -3.8472 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 1.6538 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6497 1.0725 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 4.1911 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 -1.8293 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1641 0.8284 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3000 -1.7846 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5056 -0.4564 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4422 -2.8308 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -1.4570 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 -2.6644 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9551 -2.4982 1.3815 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 11 1 0 0 0 0
2 34 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 24 1 0 0 0 0
6 45 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 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 18 2 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol
4.2 InChl
InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m0/s1
4.3 InChlKey
OSZZBMLGHKRVIR-AMVWBUNWSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C=CCO)O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)/C=C/CO)O)CO)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
