3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-2.1887 -2.0572 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3229 -0.5910 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 1.5441 1.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 0.4414 -1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 -0.7511 2.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -1.0178 0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 -4.5319 -1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5037 0.6777 2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 5.2017 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 0.6516 0.5331 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8502 -0.3116 -0.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1842 -0.1107 1.5523 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9354 -1.3873 -0.9302 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3522 -1.1938 0.8682 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7259 -2.4569 -1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 -1.2983 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -0.7740 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8035 -2.5612 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2301 -1.5125 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 0.5470 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 -3.2999 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 -2.7755 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6580 1.7771 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 1.8552 -1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 2.8497 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3799 3.0060 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 4.0005 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8431 4.0787 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 1.2666 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6466 -0.7651 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 0.5962 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2367 -0.9359 -1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 -1.8247 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4187 -2.9734 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -3.2199 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -2.0287 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3719 2.1394 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7763 0.8242 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4580 -1.1744 3.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 -2.9791 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1059 -3.3523 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2133 1.0397 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 2.8050 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 -1.6688 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 -4.8992 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 3.0556 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 4.8322 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6063 5.0828 -2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 19 1 0 0 0 0
6 44 1 0 0 0 0
7 21 1 0 0 0 0
7 45 1 0 0 0 0
8 20 2 0 0 0 0
9 28 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 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 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2,4-dihydroxy-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
4.2 InChl
InChI=1S/C19H20O9/c1-8-15(23)17(25)18(26)19(27-8)28-13-7-11(21)6-12(22)14(13)16(24)9-2-4-10(20)5-3-9/h2-8,15,17-23,25-26H,1H3/t8-,15-,17+,18+,19-/m0/s1
4.3 InChlKey
BDUFDLBIUJUAJE-KONKAKAUSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC(=CC(=C2C(=O)C3=CC=C(C=C3)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=C(C=C3)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
