3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
0.3133 -1.6549 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -1.6020 -0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 -2.6381 -0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0584 -5.1937 0.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 -5.0795 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 -0.3069 1.6181 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -2.5073 1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 0.8633 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8936 1.0291 -1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6878 -1.4236 -2.9432 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4079 2.7393 -0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 0.5562 2.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3278 2.2342 2.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1477 5.8840 -0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5314 -0.6298 -3.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8994 0.4070 -2.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1477 -2.7982 0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4598 -4.0710 0.8729 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9862 -3.9869 0.8899 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4610 -2.6702 1.5045 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7240 -1.4759 0.8984 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6710 -2.8090 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5853 -1.5411 -0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0142 -0.2082 -0.7762 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5354 -0.1344 -0.8960 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0967 -1.3826 -1.5750 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5666 -2.6379 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 0.8198 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 1.5832 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 1.2118 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 2.4322 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 3.1350 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 1.2729 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 2.8838 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3656 4.2967 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 0.4597 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4698 1.7930 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 4.0457 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 4.7509 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5192 0.1667 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6835 1.4998 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7082 0.6868 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 -2.6842 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 -4.2263 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 -4.1172 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -2.6824 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -1.3719 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -2.8705 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 -3.6721 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 -1.5955 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 -0.0609 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9854 -0.0296 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1917 -1.3576 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8797 -3.5330 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 -2.7224 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 -5.9817 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -4.9807 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3103 -3.2839 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9656 0.7392 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 1.7954 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0865 -2.2142 -3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1402 4.8431 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3828 0.0577 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 2.4286 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 4.4036 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 1.9115 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 1.4324 2.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 6.2418 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4529 -0.7268 -3.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6123 0.8512 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 18 1 0 0 0 0
4 56 1 0 0 0 0
5 19 1 0 0 0 0
5 57 1 0 0 0 0
6 21 1 0 0 0 0
6 28 1 0 0 0 0
7 20 1 0 0 0 0
7 58 1 0 0 0 0
8 24 1 0 0 0 0
8 59 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 61 1 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
12 30 2 0 0 0 0
13 34 1 0 0 0 0
13 67 1 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 40 1 0 0 0 0
15 69 1 0 0 0 0
16 42 1 0 0 0 0
16 70 1 0 0 0 0
17 18 1 0 0 0 0
17 22 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 20 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 34 2 0 0 0 0
32 35 2 0 0 0 0
33 36 2 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
35 62 1 0 0 0 0
36 40 1 0 0 0 0
36 63 1 0 0 0 0
37 41 2 0 0 0 0
37 64 1 0 0 0 0
38 39 2 0 0 0 0
38 65 1 0 0 0 0
40 42 2 0 0 0 0
41 42 1 0 0 0 0
41 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
4.3 InChlKey
YNMFDPCLPIMRFD-KSPKLRDJSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)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
