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
1.2011 2.0354 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 0.3482 -1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 4.7411 -0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 4.3203 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8008 1.4797 -0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 2.6096 1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 -2.6137 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2500 0.8501 -2.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7374 3.7500 -0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 0.1897 -2.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1095 -3.9658 -0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 -1.7963 3.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3538 -3.3184 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 -1.5066 2.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6692 0.5844 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6605 -1.5339 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3111 4.0698 0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6677 3.3811 0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2321 3.0263 0.6839 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5911 2.2356 -0.7878 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4214 1.3041 -0.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1606 3.6397 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 -0.5330 -1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4264 -1.6909 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 -0.1892 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 -1.1661 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3529 2.7886 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 -2.3326 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -2.1156 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 1.6449 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4224 -0.9334 -2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8380 -3.2759 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 -1.7540 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -2.8793 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 -1.8781 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -3.0472 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5455 1.6576 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6993 0.6035 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2749 -2.1558 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8215 -3.2812 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1587 -2.9195 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 -0.4721 1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3679 0.5819 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8561 -0.4829 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 4.8315 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 2.9982 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 2.5156 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5068 2.6308 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 0.7897 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4031 4.1317 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 4.3805 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6942 5.3653 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4877 3.8390 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7082 0.7369 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -4.1849 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 -1.1678 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -3.1690 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4318 -1.7038 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9469 2.4849 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 0.5761 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 -3.8758 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9991 0.7858 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7339 -4.7093 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4714 -2.1586 3.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8320 -3.8368 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 -2.1643 2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8449 1.3988 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5463 -1.3688 1.5367 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,3R,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-OJWSHTDTSA-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
