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
2.2399 -1.0700 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -2.1222 -0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9740 -3.9009 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 1.1638 0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 0.6875 -0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 -2.7430 0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3415 5.4714 -0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4408 -3.0218 0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5122 -1.3202 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -2.7659 -0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8095 -1.6790 -0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3837 -2.2575 -0.1746 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5247 -0.3585 0.1930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0415 0.0044 0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3908 -3.2839 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8201 2.0004 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 1.5225 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 3.3233 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5182 2.3757 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0702 4.1764 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 3.7026 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8847 1.8817 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2398 0.5779 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 0.0756 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 -1.2468 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6461 0.9359 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1882 -1.7221 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9566 0.4607 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2278 -0.8682 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7901 -1.5402 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -3.0873 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1057 -2.0275 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 -0.4116 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7643 0.2301 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5796 -3.5126 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 -4.2146 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2723 -2.9677 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 -3.6272 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9868 0.7524 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 -1.9314 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 0.5008 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1248 3.6906 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0415 4.3725 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6425 2.6582 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4848 -0.2010 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 5.9164 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 -1.9134 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4798 1.9701 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7619 1.1291 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6035 -3.4605 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5150 -2.2591 0.0273 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 20 1 0 0 0 0
7 46 1 0 0 0 0
8 27 1 0 0 0 0
8 50 1 0 0 0 0
9 29 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 31 1 0 0 0 0
11 13 1 0 0 0 0
11 30 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
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 43 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 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-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)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
4.3 InChlKey
PERPNFLGJXUDDW-CUYWLFDKSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
