3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-0.3133 0.6625 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 -1.3789 0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -0.0274 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 3.2279 -0.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 -4.6872 -0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 0.4935 -1.9303 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4010 -1.9189 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 -3.9002 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1345 0.9141 0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9953 4.1208 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5739 -0.0418 0.8385 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6992 0.9509 0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0190 -0.6694 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 0.2132 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 -1.6572 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 2.4006 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3252 -1.0312 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -2.3746 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 -3.0001 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6830 -3.3626 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6476 0.2374 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8385 0.4246 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 -2.7371 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -0.3608 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0166 0.4731 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0606 -1.6171 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2073 0.6602 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7964 0.6843 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 0.8133 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8277 1.4635 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9920 1.2753 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6702 2.5747 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 2.3866 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1736 3.0364 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6277 1.7517 -2.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 -0.0241 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 0.8600 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6557 2.5460 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 2.7339 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4288 -3.7656 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 0.0657 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 0.4092 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 0.8232 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 3.1285 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 -4.8214 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 1.1156 -2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7362 0.7795 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 -1.1025 -0.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5096 1.0384 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9266 3.0721 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2234 2.7416 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2147 2.4738 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1088 1.6050 -3.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 2.1360 -2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 4.4433 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 44 1 0 0 0 0
5 20 1 0 0 0 0
5 45 1 0 0 0 0
6 25 1 0 0 0 0
6 35 1 0 0 0 0
7 26 1 0 0 0 0
7 48 1 0 0 0 0
8 23 2 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
10 34 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 46 1 0 0 0 0
31 33 2 0 0 0 0
31 47 1 0 0 0 0
32 34 2 0 0 0 0
32 50 1 0 0 0 0
33 34 1 0 0 0 0
33 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
35 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-(4-hydroxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
4.2 InChl
InChI=1S/C25H20O10/c1-32-16-8-12(4-7-14(16)28)22-18(10-26)34-24-17(33-22)9-15(29)19-20(30)21(31)23(35-25(19)24)11-2-5-13(27)6-3-11/h2-9,18,22,26-29,31H,10H2,1H3/t18-,22-/m1/s1
4.3 InChlKey
POVCYOFRCMBMKD-XMSQKQJNSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C4=C3OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C4=C3OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)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
