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
1.2101 -1.9910 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 -0.2181 1.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 -5.0082 -1.1194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6031 -4.3014 0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7872 -1.3750 0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 -2.6595 -0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 2.6501 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2906 -0.6799 2.5482 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 -3.7813 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8108 -0.0220 2.7787 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 3.9925 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 1.6450 -3.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3508 3.2775 -1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0262 1.3504 -2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6787 -0.7106 -0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6877 1.3632 -1.9383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 -4.0378 -0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7009 -3.3517 0.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2670 -3.0174 -0.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5847 -2.1410 1.0317 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4191 -1.2395 0.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1143 -3.6603 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 0.6382 1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 1.7515 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0926 0.3190 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 1.2695 1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 -2.8406 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 2.3904 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 2.1494 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2149 -1.7283 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 1.0567 2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 3.3079 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0581 1.7071 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5600 2.9685 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 1.9755 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 3.0990 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5359 -1.7476 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 -0.7086 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2852 2.0836 -1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7871 3.3450 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1498 2.9026 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 0.3376 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3725 -0.7014 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8695 0.3411 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0829 -4.5657 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 -3.0638 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -2.5529 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4729 -2.4696 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 -0.7861 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3496 -4.1183 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1504 -4.4305 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 -5.5935 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 -4.5621 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6710 -0.5979 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6440 4.1814 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3864 1.0768 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 3.3213 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4866 1.8164 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9305 -2.5576 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6546 -0.6835 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4512 3.9833 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 -0.6060 2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7798 4.7053 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5075 2.0006 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 3.8422 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0814 1.1870 -2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8468 -1.5067 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5751 1.1975 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 52 1 0 0 0 0
4 18 1 0 0 0 0
4 53 1 0 0 0 0
5 20 1 0 0 0 0
5 54 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 24 1 0 0 0 0
7 28 1 0 0 0 0
8 25 2 0 0 0 0
9 27 2 0 0 0 0
10 31 1 0 0 0 0
10 62 1 0 0 0 0
11 36 1 0 0 0 0
11 63 1 0 0 0 0
12 39 1 0 0 0 0
12 64 1 0 0 0 0
13 41 1 0 0 0 0
13 65 1 0 0 0 0
14 42 1 0 0 0 0
14 66 1 0 0 0 0
15 43 1 0 0 0 0
15 67 1 0 0 0 0
16 44 1 0 0 0 0
16 68 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 31 2 0 0 0 0
27 30 1 0 0 0 0
28 32 2 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 37 2 0 0 0 0
30 38 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
32 55 1 0 0 0 0
33 39 1 0 0 0 0
33 56 1 0 0 0 0
34 40 2 0 0 0 0
34 57 1 0 0 0 0
35 36 2 0 0 0 0
35 58 1 0 0 0 0
37 43 1 0 0 0 0
37 59 1 0 0 0 0
38 42 2 0 0 0 0
38 60 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 61 1 0 0 0 0
42 44 1 0 0 0 0
43 44 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21-,23+,24-,28+/m1/s1
4.3 InChlKey
FMQQLXJREAGPHS-OAYLZIFXSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)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
