3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
0.6915 -1.4197 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9726 0.9038 -0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -1.1655 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -3.6978 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 3.3522 -0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2917 0.1563 2.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0591 -0.8674 -2.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1741 2.4806 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0491 -0.3334 0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 -0.4287 -0.5269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7009 -1.4251 0.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2064 -0.1553 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -0.4028 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3933 0.9716 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 -2.8633 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -0.0158 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1617 1.2579 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 2.2430 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 -0.6486 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4449 -0.1330 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 2.3897 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6269 1.3908 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 0.1467 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -1.0619 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 -0.1092 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2085 -0.6247 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7034 -0.3552 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7978 0.1719 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4266 -2.2567 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5056 -1.0246 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8216 -2.2369 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2355 3.9796 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5372 1.5234 2.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4875 0.2580 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 -0.6553 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7536 -1.1453 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 -3.2107 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2381 -2.9875 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4540 -0.8610 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 0.0674 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 3.3840 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 -3.4149 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3473 1.1063 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 -3.2065 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5916 -1.0126 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3757 -3.1669 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6330 4.3296 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 3.2897 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 4.8422 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5020 -0.5669 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2900 1.9494 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6106 2.1033 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9154 1.5706 3.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9945 0.9904 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1918 -0.0920 -3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 0.7247 -3.4153 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 10 1 0 0 0 0
2 14 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 18 1 0 0 0 0
5 32 1 0 0 0 0
6 25 1 0 0 0 0
6 33 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 22 2 0 0 0 0
9 27 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 25 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 2 0 0 0 0
24 29 2 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
28 30 1 0 0 0 0
28 43 1 0 0 0 0
29 31 1 0 0 0 0
29 44 1 0 0 0 0
30 31 2 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
4.2 InChl
InChI=1S/C25H22O9/c1-29-16-8-12(9-17(30-2)21(16)28)22-19(11-26)33-25-23-14(10-18(31-3)24(25)34-22)20(27)13-6-4-5-7-15(13)32-23/h4-10,19,22,26,28H,11H2,1-3H3/t19-,22-/m1/s1
4.3 InChlKey
MIKIHCHUGBZLHD-DENIHFKCSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2C(OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO
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
