3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
1.4788 -0.6958 0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0289 -1.7112 -2.4992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3408 0.1004 -2.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8994 -0.1079 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 0.9008 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -0.6442 3.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 -3.8298 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6967 -1.5385 0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 1.0909 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -0.8443 -1.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9610 -1.4431 -0.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9583 -0.7033 -1.4673 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4768 -0.0253 -0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9061 -0.7000 1.0495 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5509 -1.4466 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 0.0273 2.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -0.2526 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2286 -2.6521 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6585 -0.2672 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2346 2.1012 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3429 3.2867 -0.5288 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6203 -2.6646 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -1.4721 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3901 1.0062 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5679 2.2158 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 3.4649 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3987 3.1535 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0123 3.6509 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0023 0.1272 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -2.4681 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4389 -1.6777 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2115 1.0387 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 -1.7407 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 1.0553 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 0.0407 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4276 -2.5844 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 0.9802 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 -1.0484 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 4.1994 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1507 -3.6031 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 3.1708 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 -0.1617 4.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 2.6074 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 4.3450 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1462 2.3561 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9282 4.0844 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2924 2.9529 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 -4.5563 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7165 4.4887 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 2.7510 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 3.8637 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0858 -0.6531 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 18 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
24 25 1 0 0 0 0
25 41 1 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-butan-2-yl-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C19H24O9/c1-3-7(2)11-5-10(23)13-8(21)4-9(22)14(18(13)27-11)19-17(26)16(25)15(24)12(6-20)28-19/h4-5,7,12,15-17,19-22,24-26H,3,6H2,1-2H3/t7?,12-,15-,16+,17-,19+/m1/s1
4.3 InChlKey
XPFFFXIOYCKIEP-MCSKSXGPSA-N
4.4 Canonical SMILES
CCC(C)C1=CC(=O)C2=C(O1)C(=C(C=C2O)O)C3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CCC(C)C1=CC(=O)C2=C(O1)C(=C(C=C2O)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
