3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
0.2607 -1.3949 -0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 0.9609 -0.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9089 -1.1734 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -3.7121 0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1813 3.3997 -0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8606 0.1142 1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 2.4601 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 -0.2390 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 -0.3509 -0.8525 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1525 -1.4029 0.0318 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7925 -0.1326 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 1.0095 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 -0.3202 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6329 -2.8238 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 -0.0104 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 1.2598 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 2.2767 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 2.4053 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9209 -0.1140 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1563 -0.4983 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 1.3741 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 0.1162 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2740 -1.0871 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3091 -0.0860 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 -0.4704 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1208 -0.2643 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3693 0.1236 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 -2.2947 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0579 -1.0858 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3592 -2.2930 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 3.9658 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9612 0.2879 3.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5726 -0.5226 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 -1.1809 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4083 -3.1174 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 -2.9489 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4120 3.3968 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 0.0300 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 -0.6605 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1714 -0.6100 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 -3.4772 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9301 1.0537 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 -3.2408 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1403 -1.0877 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8984 -3.2329 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 4.8479 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 3.2510 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1606 4.2748 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7010 -0.0863 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3515 1.1902 2.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3540 -0.6078 3.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 0.4327 3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 24 1 0 0 0 0
6 32 1 0 0 0 0
7 21 2 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 37 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
23 28 2 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
27 29 1 0 0 0 0
27 42 1 0 0 0 0
28 30 1 0 0 0 0
28 43 1 0 0 0 0
29 30 2 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
31 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
4.2 InChl
InChI=1S/C24H20O8/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22/h3-10,19,21,25-26H,11H2,1-2H3/t19-,21-/m1/s1
4.3 InChlKey
LRBDQYXCSFVISO-TZIWHRDSSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)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
