3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-0.2938 0.1257 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 1.1541 0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9745 -2.8816 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5473 1.2654 0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 -0.0282 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1289 3.8040 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1852 -5.0529 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6569 1.9769 0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 -0.1798 0.2559 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7029 -0.8549 0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3565 -0.3215 -1.0173 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9684 -0.0798 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 -0.8548 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 -2.3853 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3680 0.7798 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 -0.1045 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5086 0.5189 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1575 2.0540 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -0.4146 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 0.9023 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4386 1.5322 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 3.0673 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 2.8064 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1704 0.2823 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 -4.2448 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 1.5992 1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 1.2892 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 -4.6224 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6866 -0.0625 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 -1.0701 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 -0.5586 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -1.1055 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6172 0.7602 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3879 -1.0054 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 -1.8893 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 -0.9120 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1971 -2.7634 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 -2.7418 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 1.6931 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 -0.4916 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2822 2.2949 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 -1.2131 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 1.1530 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9115 4.0556 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 2.3810 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0900 -4.2484 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 -5.7121 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9770 -4.2147 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8185 4.6140 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7042 2.6338 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 -0.7926 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8813 -0.3178 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6213 -0.0951 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4261 -1.1813 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 -0.8068 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5420 -2.0315 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 39 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 30 1 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
7 25 2 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
4.2 InChl
InChI=1S/C22H26O8/c1-13(23)29-11-16-21(15-5-7-18(25)20(9-15)28-3)30-12-22(16,26)10-14-4-6-17(24)19(8-14)27-2/h4-9,16,21,24-26H,10-12H2,1-3H3/t16-,21-,22-/m1/s1
4.3 InChlKey
YCWJRVPTFUUJIS-NPFVIJTESA-N
4.4 Canonical SMILES
CC(=O)OCC1C(OCC1(CC2=CC(=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)OC
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H](OC[C@@]1(CC2=CC(=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)OC
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
