3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
3.2869 1.5687 -0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 -2.7600 0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 -0.6329 0.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 2.3786 2.6404 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5298 1.3650 2.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7907 2.0548 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0998 -4.5542 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4612 -1.7139 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -6.0472 -0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 1.9229 -3.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 3.9097 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 0.3031 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 -4.0867 1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 4.3152 -0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0581 0.3342 -2.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8788 -1.1967 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 2.1148 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3556 1.6836 1.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8483 2.0179 1.4706 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4669 1.5387 0.1577 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6380 2.0118 -1.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1928 1.6539 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 -3.9564 -1.0577 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9752 -2.5106 -0.5884 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0272 -4.7835 -0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6433 -1.9235 -0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7398 -4.0634 0.3690 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8999 0.2925 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1728 1.4538 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 2.5874 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -4.8135 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 -0.1415 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 2.1488 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 0.7895 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 3.1087 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 1.2044 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6330 2.5350 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 0.5755 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 0.7502 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 -0.1929 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2367 0.1565 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7981 -0.7864 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6486 -0.6117 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6842 3.2075 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2602 0.6193 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0156 3.0921 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 0.4442 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 3.1079 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 -3.9967 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 -2.4476 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -4.9750 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -1.8400 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -3.9578 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2011 1.7795 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1354 0.3602 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6128 -4.8871 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2924 -5.8177 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 3.3328 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4001 0.4062 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7343 3.0254 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7087 -1.1842 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5567 -4.5168 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 -1.7543 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 -5.8889 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 1.5536 -4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3145 4.4542 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6244 -4.5790 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4684 3.2215 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6562 1.3443 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8860 -0.3372 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 -1.3821 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6075 0.8931 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9898 -1.6877 0.8764 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 26 1 0 0 0 0
2 27 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
5 19 1 0 0 0 0
5 59 1 0 0 0 0
6 20 1 0 0 0 0
6 60 1 0 0 0 0
7 23 1 0 0 0 0
7 62 1 0 0 0 0
8 24 1 0 0 0 0
8 63 1 0 0 0 0
9 25 1 0 0 0 0
9 64 1 0 0 0 0
10 29 1 0 0 0 0
10 65 1 0 0 0 0
11 30 1 0 0 0 0
11 66 1 0 0 0 0
12 34 1 0 0 0 0
12 36 1 0 0 0 0
13 31 1 0 0 0 0
13 67 1 0 0 0 0
14 35 2 0 0 0 0
15 41 1 0 0 0 0
15 72 1 0 0 0 0
16 43 1 0 0 0 0
16 73 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 29 1 0 0 0 0
21 48 1 0 0 0 0
22 28 2 0 0 0 0
22 30 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 53 1 0 0 0 0
28 32 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 33 2 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 68 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 69 1 0 0 0 0
40 42 2 0 0 0 0
40 70 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
4.3 InChlKey
OQKYVRDRDIXQMK-KETMJRJWSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
