3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.4759 -0.3696 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 0.5205 1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5650 -2.4034 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 -3.1452 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2781 -1.4689 2.8190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7127 -0.7112 -3.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 0.0022 0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7193 3.1085 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 4.1713 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4318 2.2040 -0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 3.7859 -0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7041 -3.1082 -1.7579 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2742 -3.1930 0.5332 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2299 -2.2301 0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2967 -1.9578 -0.7665 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5701 -1.0689 1.4803 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9329 -1.5114 -1.2988 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2618 -0.6504 0.8094 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0017 -1.1215 -2.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 1.0522 1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5797 2.3571 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 0.2779 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7415 0.8115 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7775 2.1143 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 2.8930 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 2.6518 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 0.5079 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2229 1.7432 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1589 -0.4631 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 3.0320 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4172 -1.3386 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 -0.5072 1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 -2.2574 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9917 -1.4262 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2497 -2.3012 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 -3.1699 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0571 -1.1924 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2598 -0.2190 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 -2.3117 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 -1.4555 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 -0.2828 -2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3170 -1.9603 -3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 -3.1376 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0281 -3.8280 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -2.2247 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4416 0.0309 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4685 -0.7330 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 4.4316 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 3.9674 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2414 2.2107 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 2.8961 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -1.3117 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 0.1683 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 1.5163 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6014 -1.4551 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 -3.4220 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1250 -3.9355 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 15 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 19 1 0 0 0 0
6 46 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 21 1 0 0 0 0
8 30 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 28 1 0 0 0 0
10 54 1 0 0 0 0
11 26 2 0 0 0 0
12 33 1 0 0 0 0
12 56 1 0 0 0 0
13 35 1 0 0 0 0
13 57 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 33 1 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
32 53 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1
4.3 InChlKey
AFCDXKGLUDDXCK-LMTLLXHESA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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
