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
3.9578 -0.3849 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 -2.0563 -1.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7057 2.0043 1.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 0.4074 2.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4677 -0.4113 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 -2.1302 2.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 -3.4253 2.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 0.4724 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 -1.6858 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1942 -2.4869 -0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8994 3.0746 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -1.4470 -3.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 4.1671 -0.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 0.7551 -0.1744 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0703 0.7745 1.2473 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5973 0.6653 1.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0541 -0.4802 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3774 -0.3951 -1.0570 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7714 -1.9339 -0.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9727 0.7024 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6796 -2.0830 1.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0717 -0.5892 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 -3.3787 1.0332 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3222 -0.5322 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 -3.4995 -0.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2326 1.8853 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 0.5918 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -3.3133 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7330 -1.5880 -1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 1.8239 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9701 3.0532 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 1.6295 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 2.8713 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 1.3864 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 1.8424 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 0.7010 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5638 1.6132 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3671 0.4718 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 0.9279 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 1.6462 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 -0.0355 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0511 1.6135 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8281 -1.4404 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 0.5190 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -2.7420 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3790 -1.2614 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 -4.2380 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 -4.4664 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4460 -4.1199 -1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 -3.3036 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8099 -1.6446 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3937 -2.5241 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0653 2.7327 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6849 -0.4235 2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 0.4323 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 -2.8826 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 -4.2638 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 -1.5140 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -2.5904 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 3.8186 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 3.7619 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3016 -2.2186 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7463 2.3740 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 0.3408 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1760 1.9670 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8262 -0.0619 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2245 0.7489 -0.1311 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 19 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 53 1 0 0 0 0
4 16 1 0 0 0 0
4 54 1 0 0 0 0
5 17 1 0 0 0 0
5 55 1 0 0 0 0
6 21 1 0 0 0 0
6 56 1 0 0 0 0
7 23 1 0 0 0 0
7 57 1 0 0 0 0
8 27 1 0 0 0 0
8 32 1 0 0 0 0
9 24 1 0 0 0 0
9 58 1 0 0 0 0
10 25 1 0 0 0 0
10 59 1 0 0 0 0
11 26 1 0 0 0 0
11 60 1 0 0 0 0
12 29 1 0 0 0 0
12 62 1 0 0 0 0
13 31 2 0 0 0 0
14 15 1 0 0 0 0
14 20 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 29 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 27 2 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
26 30 2 0 0 0 0
27 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 61 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
39 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-phenyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C26H28O13/c27-7-13-18(31)21(34)23(36)26(39-13)15-19(32)14-10(28)6-12(9-4-2-1-3-5-9)38-24(14)16(20(15)33)25-22(35)17(30)11(29)8-37-25/h1-6,11,13,17-18,21-23,25-27,29-36H,7-8H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
4.3 InChlKey
ZGVGUTOTMNVHSX-VYUBKLCTSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=CC=C5)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=CC=C5)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
