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
-0.2291 -1.4875 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7589 0.9219 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 -1.3680 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 -3.7205 -0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 3.3113 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2360 0.3341 -1.9768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 2.1854 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 0.9136 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9149 -0.0172 0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2976 -0.3801 0.8496 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6358 -1.4287 -0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3529 -0.2490 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3956 0.9196 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 -0.2818 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 -2.8376 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 -0.1803 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 1.0649 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 2.1620 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6285 2.2379 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3379 -0.0158 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6399 -0.4584 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8451 1.1232 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5495 -0.1603 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7985 -1.3340 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 0.0734 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0226 -0.3691 1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 -0.2061 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 -0.1033 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 -2.5651 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5843 -1.4388 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8372 -2.6164 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 3.9374 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3063 0.5013 -3.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0081 1.5318 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0617 -0.5992 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 -1.1692 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2519 -2.8992 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -3.1758 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 3.2101 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 0.1247 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2336 -0.6666 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6673 -0.5088 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8695 -4.6111 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8732 -3.4885 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 -1.4913 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3393 -3.5748 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0690 4.2336 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5801 3.2675 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 4.8343 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3357 -0.1664 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 0.6980 -3.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6622 1.3733 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7334 -0.4140 -3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4391 2.5175 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 0.9325 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1048 1.6573 -1.8859 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 13 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 43 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 22 2 0 0 0 0
8 27 1 0 0 0 0
8 34 1 0 0 0 0
9 28 1 0 0 0 0
9 50 1 0 0 0 0
10 11 1 0 0 0 0
10 14 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 13 1 0 0 0 0
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 20 2 0 0 0 0
14 21 1 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 19 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
26 28 1 0 0 0 0
26 42 1 0 0 0 0
27 30 2 0 0 0 0
29 31 2 0 0 0 0
29 44 1 0 0 0 0
30 31 1 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
(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5,8-dimethoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
4.2 InChl
InChI=1S/C25H22O9/c1-29-15-5-4-6-16-20(15)21(28)13-10-18(31-3)24-25(23(13)32-16)33-19(11-26)22(34-24)12-7-8-14(27)17(9-12)30-2/h4-10,19,22,26-27H,11H2,1-3H3/t19-,22-/m0/s1
4.3 InChlKey
WOYNOOIIEKNLEF-UGKGYDQZSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C(=O)C3=CC(=C4C(=C3O2)O[C@H]([C@@H](O4)C5=CC(=C(C=C5)O)OC)CO)OC
4.5 lsomeric SMILES
-
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
