3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.5529 -1.7665 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 -0.6194 -0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 2.1103 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3755 1.0001 1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 -0.2381 -2.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1281 -1.7757 -0.8675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 -4.9327 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 0.2680 -2.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 4.8993 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 2.5731 3.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 1.0592 -0.4358 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9022 0.2028 0.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2655 0.2162 -1.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1602 -1.0308 0.9419 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6046 -1.0152 -0.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0968 -1.9917 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 -1.5093 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 -1.1667 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 -2.7745 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8780 -2.0892 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 0.1557 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 -3.6969 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 -3.3543 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 1.4084 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 1.4051 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4845 2.5825 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 3.7536 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 2.5763 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 3.7505 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2105 1.5346 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7737 -0.0906 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 0.8352 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 -0.7289 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2811 -1.6749 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 -2.3607 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 -2.8699 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 -1.5144 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0789 2.6339 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 1.2412 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7411 -0.7182 -3.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 -3.0544 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 -4.0748 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3329 0.5006 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 2.5896 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 -2.5378 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9821 -5.4403 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 4.6631 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8441 4.7202 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 1.6791 3.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 38 1 0 0 0 0
4 12 1 0 0 0 0
4 39 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 20 1 0 0 0 0
6 45 1 0 0 0 0
7 22 1 0 0 0 0
7 46 1 0 0 0 0
8 21 2 0 0 0 0
9 27 1 0 0 0 0
9 48 1 0 0 0 0
10 28 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3,5-dihydroxyphenyl)-[2,4-dihydroxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methanone
4.2 InChl
InChI=1S/C19H20O10/c1-7-15(24)17(26)18(27)19(28-7)29-13-6-11(22)5-12(23)14(13)16(25)8-2-9(20)4-10(21)3-8/h2-7,15,17-24,26-27H,1H3/t7-,15-,17+,18+,19-/m0/s1
4.3 InChlKey
DWDGUCPATVTPNQ-LYIAWLSCSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC(=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)O)O)O)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
