3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-3.5202 0.3990 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5139 2.3928 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4325 -0.3285 -0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 -1.7598 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2779 -2.0221 -1.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 2.8788 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3009 2.5764 -1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7381 -1.3400 1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 1.2401 0.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0867 0.0882 -0.6664 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2794 1.5685 0.2731 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1414 -1.0915 -0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6839 -0.6336 -0.3844 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9248 2.6355 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 -1.5440 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8207 -1.0906 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8917 -1.7793 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 -0.8702 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 -1.5588 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 -1.1043 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 -0.8740 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3687 -0.0961 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8156 0.1525 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5922 -0.7241 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 1.2584 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7404 1.4942 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9618 -0.4884 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5359 0.6208 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 0.9721 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0441 0.4208 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 1.9341 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 -1.6247 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 -0.2684 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1593 2.3038 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4481 3.5760 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2268 2.6426 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0053 0.4450 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 -1.5667 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 2.0350 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 -0.9249 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4506 -2.1321 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 -0.5417 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9704 -1.7454 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -1.3595 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8975 0.4350 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 -1.6101 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7532 1.9421 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6027 0.8106 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6065 3.0701 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6581 -1.0250 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 10 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 26 1 0 0 0 0
7 49 1 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 11 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
RUOKEYJFAJITAG-CUYWLFDKSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
