3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-1.2883 1.6096 -0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 0.3312 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 1.3096 2.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 4.6165 1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4695 2.7262 1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 -2.0632 -1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 -0.7065 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9910 -0.4619 -2.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 1.5790 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3550 1.7390 -0.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 3.0000 -3.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6917 -3.1836 0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -4.3476 0.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 0.7135 -1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7537 -1.1398 -0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 1.7433 0.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4891 2.2703 1.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2588 3.5913 1.4533 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4128 3.4993 0.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0225 2.8198 -0.8759 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6181 0.4187 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 -0.8168 0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8744 -0.8180 -0.9004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6950 -0.8102 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3918 -0.6590 -0.7606 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0099 0.4041 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7447 0.5229 0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0875 -0.7843 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 3.7391 -1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0061 0.4126 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 -2.0151 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5984 -1.9961 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1706 -3.2494 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1815 -1.8862 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -3.1121 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 -1.6876 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -0.5695 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 -2.6168 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 -0.3819 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 -2.4291 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4047 -1.3117 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 2.4618 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 2.4063 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6669 3.8549 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 4.4994 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9368 2.4913 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 -1.6996 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -0.0255 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8262 -1.5764 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8265 0.5771 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 4.1241 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9206 4.5888 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 -0.4588 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1810 1.3086 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 1.1229 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3418 4.6711 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2238 2.7526 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 -2.7757 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7283 -1.2108 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 1.4356 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8082 1.7713 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2074 -4.0327 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5221 3.6051 -3.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0952 -3.9461 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 0.1548 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -3.4882 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5598 -3.1585 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9948 0.6829 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1948 -1.8804 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 55 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 23 1 0 0 0 0
6 58 1 0 0 0 0
7 28 1 0 0 0 0
7 34 1 0 0 0 0
8 25 1 0 0 0 0
8 59 1 0 0 0 0
9 26 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
11 29 1 0 0 0 0
11 63 1 0 0 0 0
12 31 1 0 0 0 0
12 64 1 0 0 0 0
13 33 2 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 41 1 0 0 0 0
15 69 1 0 0 0 0
16 17 1 0 0 0 0
16 21 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 20 1 0 0 0 0
19 45 1 0 0 0 0
20 29 1 0 0 0 0
20 46 1 0 0 0 0
21 26 1 0 0 0 0
21 28 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 31 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 32 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 62 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 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 41 2 0 0 0 0
40 41 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26+/m0/s1
4.3 InChlKey
WYYFCTVKFALPQV-WMRYYKKOSA-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)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)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
