3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
4.1022 -0.1505 0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 1.6742 -1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 -1.2176 -2.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2200 0.4773 -2.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6135 0.2457 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 1.6990 1.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6617 4.7706 0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 -0.5384 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 1.5448 -0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4305 4.9107 -0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0032 -3.1740 0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 -0.1100 3.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3732 -4.2262 0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3667 -0.6776 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6170 -0.8951 -0.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2010 -0.3489 -1.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7294 -0.2828 -1.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2014 0.3963 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5217 -0.2233 1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6116 1.8301 -0.4204 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1027 -0.8225 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 2.5310 0.9362 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0732 0.4864 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 3.8669 0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4661 0.4110 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8133 3.6647 -0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3497 -1.9860 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 -0.6752 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4767 2.9227 -1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8931 0.5092 2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -1.9062 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8656 -3.1148 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 -1.6766 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3289 -2.9148 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 -1.4152 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -2.3912 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7690 -0.1897 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5404 -2.1433 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1417 0.0582 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0275 -0.9187 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9455 -1.9339 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 0.6429 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 -1.2827 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9894 1.4711 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8066 -1.2777 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 2.4616 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 2.6886 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8468 4.3086 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 3.0644 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3945 2.7191 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8384 3.5215 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 1.5579 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 0.4686 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 -2.1054 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8935 0.0520 -3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8103 -0.7047 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 2.1594 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1480 5.5959 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 1.4542 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 5.3466 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 -3.9045 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -3.7995 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2677 -0.0709 3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 -3.3490 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 0.5860 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2254 -2.9060 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5085 1.0156 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5253 0.2168 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 54 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 18 1 0 0 0 0
5 56 1 0 0 0 0
6 22 1 0 0 0 0
6 57 1 0 0 0 0
7 24 1 0 0 0 0
7 58 1 0 0 0 0
8 28 1 0 0 0 0
8 33 1 0 0 0 0
9 25 1 0 0 0 0
9 59 1 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 30 1 0 0 0 0
12 63 1 0 0 0 0
13 32 2 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 30 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 31 2 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 39 2 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
4.3 InChlKey
MMDUKUSNQNWVET-LQYCTPBQSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)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
