3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
0.2632 0.9421 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 -1.4785 0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -3.6930 -0.8978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 -1.3716 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 3.3169 0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7386 0.4303 -2.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 -0.5002 2.5255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4262 0.0710 0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9770 -2.4242 -0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 -0.3592 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1603 -1.4036 -0.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3133 -0.2446 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 -0.2467 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 0.9267 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 -2.8101 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 -0.1718 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7528 2.1608 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 0.0434 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8918 1.0496 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -0.4270 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1463 2.2227 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 0.1490 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 -0.3216 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 -0.0334 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 1.0646 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0211 -0.0769 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3419 -1.3832 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6157 3.9665 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 0.6020 -3.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5830 -0.5940 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -1.1318 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 -3.1546 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 -2.8626 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1460 0.1875 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7443 -0.6516 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6439 3.1889 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8627 2.0148 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 -4.5820 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1037 -0.0723 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 4.8663 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 4.2611 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 3.3134 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8126 -0.6909 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8496 -0.0854 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 1.4655 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 -0.3165 -3.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3823 0.8163 -4.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 16 1 0 0 0 0
4 27 1 0 0 0 0
5 17 1 0 0 0 0
5 28 1 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 20 2 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 26 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
4.2 InChl
InChI=1S/C20H18O9/c1-25-12-7-10(5-11(22)16(12)24)17-14(8-21)27-20-18-9(3-4-15(23)28-18)6-13(26-2)19(20)29-17/h3-7,14,17,21-22,24H,8H2,1-2H3/t14-,17-/m1/s1
4.3 InChlKey
ATBGMZCSYDMJJM-RHSMWYFYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)C2C(OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)O)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)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
