3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
1.0842 -0.7842 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2959 0.7434 0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8962 0.3980 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 -1.0666 2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 -3.4245 2.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6411 -2.9015 2.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6133 2.7994 -1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2108 3.1222 0.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0049 1.5278 -0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -0.0017 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2376 -3.2791 -1.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 -0.7600 -1.9615 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4772 3.4063 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 -0.3490 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7518 -1.5318 1.3072 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6665 -2.2096 2.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4286 -2.5252 1.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0078 -1.2986 0.4834 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6385 1.7364 -0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4388 1.8225 0.4826 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3064 1.3413 -0.4130 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2142 0.2764 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3304 0.4425 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 -1.6286 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9835 1.7376 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3526 -0.9569 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 -2.6105 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -1.2659 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 -2.9199 -2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 -2.2489 -2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 -0.5399 -1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7617 0.4743 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 0.6532 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9951 1.2419 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1885 2.4707 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9763 0.7431 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3576 3.1978 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1456 1.4701 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3362 2.6975 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8321 0.4276 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 -2.2659 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -1.5914 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -3.4089 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 -0.5131 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5509 1.1431 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 2.1709 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 1.1071 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5524 -0.4651 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7762 0.3935 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6261 -0.4433 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0495 0.9429 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1796 2.6959 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -0.4068 2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5016 -3.8609 3.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3702 -3.2317 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6813 3.6362 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9958 3.3795 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8331 -3.6844 -3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9857 -2.5043 -2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9389 2.2403 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 -2.6924 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 1.3586 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4356 2.8735 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8432 -0.2125 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4942 4.1523 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9044 1.0750 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4412 4.2287 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 53 1 0 0 0 0
5 16 1 0 0 0 0
5 54 1 0 0 0 0
6 17 1 0 0 0 0
6 55 1 0 0 0 0
7 19 1 0 0 0 0
7 56 1 0 0 0 0
8 20 1 0 0 0 0
8 57 1 0 0 0 0
9 25 1 0 0 0 0
9 60 1 0 0 0 0
10 26 1 0 0 0 0
10 33 1 0 0 0 0
11 27 1 0 0 0 0
11 61 1 0 0 0 0
12 31 2 0 0 0 0
13 39 1 0 0 0 0
13 67 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 16 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 24 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 62 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 38 2 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 39 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1
4.3 InChlKey
ZBXWGKPUSLRPHX-QOIVFALESA-N
4.4 Canonical SMILES
C1C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
4.5 lsomeric SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)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