3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.3306 -1.4839 -0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 3.2420 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8328 -3.3210 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7729 0.9648 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9710 -0.5924 1.9899 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4108 0.9010 2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 0.8974 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0423 -0.2172 -0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1926 0.2369 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9920 -1.1180 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3094 2.2271 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 -0.3149 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4739 0.7581 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 -0.1107 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0430 -1.9978 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 -1.4801 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 0.4197 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 0.3761 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 -1.0963 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 0.3894 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 0.2855 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6738 -1.1865 1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7897 -0.4958 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9330 0.9762 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5871 1.7405 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2505 1.0223 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -0.0688 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1072 2.2132 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3689 2.4929 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 1.8123 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1899 -2.1432 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 1.4472 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 -0.1582 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 0.9654 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 -1.6344 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8814 0.9428 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5504 -0.6398 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2007 4.0796 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 -1.7968 2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 -3.7648 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9294 2.0257 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6155 0.4150 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8511 -1.1747 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3057 1.2815 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5483 2.2120 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3286 1.1119 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8664 2.5503 -1.3294 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 38 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 43 1 0 0 0 0
6 24 1 0 0 0 0
6 44 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 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol
4.2 InChl
InChI=1S/C19H22O6/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/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m1/s1
4.3 InChlKey
PKORXOLYTWDULG-KDOFPFPSSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)CCCO)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
