3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-0.6730 -0.8136 -0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4891 -2.1366 0.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 1.3678 0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3480 -0.4262 -1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -2.6257 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8434 -3.2251 1.7477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3432 -2.5924 -0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8671 -3.1376 -0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7384 0.5083 0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 3.5170 2.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9838 4.9838 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9515 -1.5293 -1.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8067 -1.0973 -0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1666 -1.9975 -0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7571 -2.9919 0.8586 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4431 -0.4084 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9395 0.9610 -0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5849 -2.4519 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -1.4210 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 2.0376 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 -0.9195 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 0.4430 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 -1.8012 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6167 2.2886 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5673 2.7713 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4017 0.9192 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2878 -1.3159 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 0.0407 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 3.2780 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 3.7606 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0414 4.0141 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6181 -2.3209 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 -0.1855 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 -1.1493 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4865 -3.9509 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 -0.4026 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2015 0.9200 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 -1.5697 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -3.2054 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 0.3008 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3076 -1.9724 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 -3.5374 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2609 1.7297 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1819 2.5847 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 1.9777 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1359 -1.9964 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 4.3264 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 -3.3623 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6917 1.4674 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 4.2317 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1784 5.3866 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
6 15 1 0 0 0 0
6 42 1 0 0 0 0
7 19 2 0 0 0 0
8 23 1 0 0 0 0
8 48 1 0 0 0 0
9 28 1 0 0 0 0
9 49 1 0 0 0 0
10 29 1 0 0 0 0
10 50 1 0 0 0 0
11 31 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
24 29 1 0 0 0 0
24 43 1 0 0 0 0
25 30 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 28 2 0 0 0 0
27 46 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2/t12-,15+,17-,18-,19+,20+/m1/s1
4.3 InChlKey
UKSPRKDZNYSFRL-ARLBNVOWSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)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
