3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
4.2789 -0.9821 0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 0.9034 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7914 1.0916 -0.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4092 -1.4249 -1.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2345 2.5362 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 -3.5204 -0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 1.0079 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 3.1326 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -1.2900 1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3898 -2.3057 0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7043 -2.3721 1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7295 0.1746 0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2730 0.7190 -1.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5144 0.5922 -0.6458 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5618 -0.9344 -0.5797 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4353 1.1529 0.2806 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1615 -1.5290 -0.7476 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1047 0.4255 0.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1661 -3.0439 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 0.9094 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0763 -0.2084 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3149 2.0368 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2763 -0.1902 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 0.9346 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 2.0509 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 -1.3543 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 -0.0811 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 -1.2282 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 0.1284 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1573 4.1261 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4029 0.0527 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 0.4017 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7191 0.2507 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9487 0.5994 -2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9920 0.5240 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 -3.1771 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3652 -0.1088 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3624 0.9343 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9984 -1.2486 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 1.0923 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7555 -1.3070 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 0.6401 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5008 -3.3167 0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8064 -3.5339 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9481 0.8184 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0230 -1.1630 -2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9353 2.6114 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8676 -4.4847 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 2.9296 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 -2.0009 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 4.9292 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 3.7055 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1660 4.5439 1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1365 -0.1516 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8313 0.4609 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1473 0.8107 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7473 -2.6844 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0432 -4.0172 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 -3.5815 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2690 0.8958 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2911 -0.1355 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7446 0.6868 2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9024 -1.0971 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 45 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 16 1 0 0 0 0
5 47 1 0 0 0 0
6 19 1 0 0 0 0
6 48 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 22 1 0 0 0 0
8 30 1 0 0 0 0
9 21 1 0 0 0 0
9 50 1 0 0 0 0
10 28 1 0 0 0 0
10 36 1 0 0 0 0
11 26 2 0 0 0 0
12 33 1 0 0 0 0
12 37 1 0 0 0 0
13 35 1 0 0 0 0
13 60 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C24H26O13/c1-32-11-6-9(4-5-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(33-2)22(17(15)28)37-24-20(31)19(30)16(27)14(8-25)36-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24+/m1/s1
4.3 InChlKey
FUCSPAVAKNCMBN-ZWOIFGKBSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)O
4.5 lsomeric SMILES
-
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
