3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.8582 1.2596 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0701 -3.1566 -1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 -1.6681 1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 1.8535 -1.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 2.6072 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 -1.6796 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0101 0.1415 -0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9744 0.8288 -0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 -0.9571 -0.4889 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7062 -0.2853 -0.5375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4352 -0.0578 0.4853 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3038 1.1817 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 -0.6508 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 -2.4294 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -0.0045 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 -0.2569 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 0.9089 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7828 -0.8679 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9051 -1.1587 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 1.0039 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1556 -0.8181 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8089 0.9585 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6686 0.0950 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8310 1.3692 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 -0.7933 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6865 0.4706 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5130 -1.2136 2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 3.1400 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8403 2.7394 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8019 -2.5602 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 -0.8627 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -0.5021 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 -0.3648 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 1.5355 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 1.8702 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 -1.7299 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -0.1970 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -2.8228 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2724 -2.6212 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 1.5813 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -1.5824 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 -3.0187 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 -2.1433 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 1.7033 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4432 -0.5538 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1060 1.7499 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1854 -1.9835 2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0811 -0.2874 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -1.0574 3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7920 3.6489 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4526 3.0535 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0406 3.7341 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 2.5240 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7002 2.0724 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1794 3.7716 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4620 -1.9935 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 -3.1975 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4157 -3.1966 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 25 1 0 0 0 0
6 30 1 0 0 0 0
7 23 1 0 0 0 0
7 45 1 0 0 0 0
8 26 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 40 1 0 0 0 0
18 21 2 0 0 0 0
18 41 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 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
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol
4.2 InChl
InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3/t14-,15-,22+/m0/s1
4.3 InChlKey
HBBWYJVDBFYNOP-AYSMAOOMSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)CC2COC(C2CO)C3=CC(=C(C(=C3)OC)O)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC
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
