3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
0.1000 -0.4740 0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 2.3245 0.3327 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0532 -2.3257 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 4.1278 -0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 3.0658 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5072 -1.0722 -1.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0429 -1.5451 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 -4.5135 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 0.5379 0.8586 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5746 1.8496 0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1994 -0.0183 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3788 -0.0178 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 1.3377 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 2.9677 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -0.9565 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 1.7428 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7283 -0.5692 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 -0.2938 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 -0.2555 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0435 0.7915 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0103 -0.8069 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 -0.7683 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7463 -1.5937 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -1.0442 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 -2.8851 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 -3.3242 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 3.7360 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 -0.0172 -2.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5645 0.6890 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 1.7091 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5648 2.7144 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3765 3.2132 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 -0.1209 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5783 -0.0452 2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 1.1191 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8561 -0.9507 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7819 -1.2930 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 4.3491 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1624 -3.6542 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 4.7819 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 3.7017 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1282 3.2879 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2275 -1.7143 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5709 -0.3937 -3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0641 0.3114 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5348 0.8267 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 26 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 43 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 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 18 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
4.2 InChl
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
4.3 InChlKey
XGADTAYOFHOFIW-NVXWUHKLSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)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
