3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-3.5482 -0.3133 0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0545 1.2005 -1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3727 -3.2352 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3358 -0.7665 -2.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8106 1.3849 -1.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -2.0340 1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 0.7286 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6566 4.1736 1.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 3.9197 1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -3.9160 2.8914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9866 -2.8416 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2041 -1.9631 -1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6196 -2.0384 -0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2063 -0.9715 -1.5779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3217 -1.5416 0.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3513 0.3361 -0.7975 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0383 0.7452 -0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7817 -2.5495 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 1.6204 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 0.8152 0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5361 1.4035 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 2.2716 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 2.4830 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 0.9833 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8377 2.6835 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8619 2.9682 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 3.1213 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 0.0709 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 -2.8227 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4176 -1.0562 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5386 0.5118 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5176 -1.7425 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6387 -0.1746 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 -2.1530 3.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 -1.3017 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3552 -2.2636 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1667 -1.2986 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 -1.3816 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 0.1801 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 1.5803 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 -3.5111 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5088 -2.6956 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 -3.5142 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7134 -0.0476 -3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6426 1.0903 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 0.3169 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3916 2.8258 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8831 2.3254 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 0.1552 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7548 3.1978 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -1.4014 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 1.3804 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 4.3441 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1034 0.1782 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 -1.1997 3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 -2.7913 3.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -1.9986 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4416 -2.9972 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4934 -1.5158 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 16 1 0 0 0 0
5 45 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 27 1 0 0 0 0
8 53 1 0 0 0 0
9 26 2 0 0 0 0
10 29 2 0 0 0 0
11 32 1 0 0 0 0
11 58 1 0 0 0 0
12 35 1 0 0 0 0
12 59 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 34 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 35 2 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C23H24O12/c1-9(24)32-8-18-20(29)21(30)22(31)23(35-18)33-11-5-14(27)19-15(28)7-16(34-17(19)6-11)10-2-3-12(25)13(26)4-10/h2-6,16,18,20-23,25-27,29-31H,7-8H2,1H3/t16-,18+,20+,21+,22+,23-/m1/s1
4.3 InChlKey
DUHPJKZNQNDQMP-OYXDYEMPSA-N
4.4 Canonical SMILES
CC(=O)OC[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@@H](OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
-
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
