3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
3.4675 -0.4259 0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3721 0.1285 -0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4375 -2.5192 0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8380 1.6405 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 1.6865 -1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -2.7907 1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 2.4187 2.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3713 -2.7778 -1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7813 1.4515 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7113 -1.3185 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0204 -0.3032 -0.7630 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2140 -1.6327 0.3815 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0866 0.9045 -0.6799 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6267 0.4706 -0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8643 -2.5535 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4912 1.4524 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 1.8434 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 0.8646 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 1.6447 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 0.6659 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2503 1.0559 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 0.8495 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -0.0240 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8704 -0.2467 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6406 0.7208 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 -1.4195 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8037 -1.6306 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0111 0.5101 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5927 -0.6656 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0510 -0.9241 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9623 -0.7682 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 -2.1206 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3743 1.5501 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 -0.0178 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1139 -2.0947 2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 -3.5160 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9374 -0.6617 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 -2.8804 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9672 1.1297 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0225 -1.9284 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 0.5763 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 1.9495 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 0.2288 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 1.4424 1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 2.6215 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9566 -0.6582 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2297 1.6582 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8207 -2.1742 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6603 -0.8364 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6807 -3.3311 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7029 1.1413 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 45 1 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
9 28 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
23 46 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 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 49 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]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
OLCVEOSSVCAFGR-CUYWLFDKSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)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
