3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-1.1655 1.9872 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 0.7265 1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 1.6588 -2.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9901 2.6973 -2.6679 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4956 4.4478 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5696 -2.0046 -1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -0.7098 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8633 -0.3078 -2.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 1.7632 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9955 0.9250 0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 3.3653 3.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 -2.9468 0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 -4.2164 0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8152 -1.4464 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 1.7796 -0.1795 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1390 1.7033 -1.4742 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0489 2.9263 -1.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8320 3.1908 -0.3319 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8969 3.2117 0.8788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4750 0.5091 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 -0.5288 0.5148 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7952 -0.6798 -0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5981 -0.5998 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3045 -0.4411 -0.7412 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8648 0.5659 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6028 0.8407 0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1802 -0.7168 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 3.3649 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8391 0.8655 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9452 -1.8272 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 -1.8799 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -3.1584 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -1.9145 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 -3.0981 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -1.7920 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4413 -2.8540 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 -0.6130 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8256 -2.7377 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -0.4967 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4642 -1.5591 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 2.6365 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7691 0.8156 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 3.8064 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6022 2.4208 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 4.0430 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4458 -1.3156 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 0.0094 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8044 -1.3018 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3353 1.7142 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 2.5313 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 4.3018 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1853 0.0840 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0078 1.8196 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 1.6588 -3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 3.5325 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 4.3679 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -2.6275 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4284 0.4425 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 1.6326 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2422 0.1514 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1662 -4.0345 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 2.5297 3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 -3.7326 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9796 -3.7801 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 0.2239 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3950 -3.5708 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2103 0.4229 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1686 -2.2740 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 16 1 0 0 0 0
3 54 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 18 1 0 0 0 0
5 56 1 0 0 0 0
6 22 1 0 0 0 0
6 57 1 0 0 0 0
7 27 1 0 0 0 0
7 33 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 59 1 0 0 0 0
10 26 1 0 0 0 0
10 60 1 0 0 0 0
11 28 1 0 0 0 0
11 62 1 0 0 0 0
12 30 1 0 0 0 0
12 63 1 0 0 0 0
13 32 2 0 0 0 0
14 40 1 0 0 0 0
14 68 1 0 0 0 0
15 16 1 0 0 0 0
15 20 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 19 1 0 0 0 0
18 44 1 0 0 0 0
19 28 1 0 0 0 0
19 45 1 0 0 0 0
20 25 1 0 0 0 0
20 27 2 0 0 0 0
21 22 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 47 1 0 0 0 0
23 25 2 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 61 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 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 40 2 0 0 0 0
38 66 1 0 0 0 0
39 40 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-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1
4.3 InChlKey
OVMFOVNOXASTPA-MCIQUCDDSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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
