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
-1.3352 -0.9694 0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 0.9115 -1.1808 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -2.5059 -0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 0.3572 -1.2903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 -3.4747 1.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -3.6882 2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9666 0.7645 -0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 -2.7140 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 3.2581 -0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 5.3823 0.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 3.9343 1.1688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6208 -4.3611 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0918 -1.7280 -0.1191 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4454 -0.6490 -0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0430 -2.6713 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2722 0.0144 -0.2664 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8997 -1.8833 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7537 -2.7806 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 2.0069 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 1.9522 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 3.1875 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 3.0753 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 4.2591 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 4.3109 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3391 2.9894 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3035 0.6831 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 1.6913 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -0.6394 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9404 -1.1057 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 -1.4303 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5141 -2.3551 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 -2.6798 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 -3.1422 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6979 -1.2664 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1145 -1.0746 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 -3.3516 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 0.5759 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1936 -1.3470 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3747 -3.1858 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1615 -0.0821 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 -2.8831 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -4.2885 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7060 5.2286 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 1.6287 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 2.4064 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 5.2289 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3061 -0.5329 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6663 -1.0921 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3099 -2.7064 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 -3.2880 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 -4.5195 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 15 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
8 18 2 0 0 0 0
9 21 1 0 0 0 0
9 45 1 0 0 0 0
10 23 1 0 0 0 0
10 46 1 0 0 0 0
11 25 2 0 0 0 0
12 33 1 0 0 0 0
12 51 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 33 2 0 0 0 0
31 49 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)17(18(13)31-12)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-23,25-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
4.3 InChlKey
FBDUYUDFMFZSDJ-ZUGPOPFOSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=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
