3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
3.4116 -0.9833 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9948 0.6671 2.0710 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4424 -2.8213 2.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9439 2.8373 2.0345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9532 -4.2209 -0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 -1.5892 -2.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6124 -4.1977 -1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1293 1.5156 4.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 1.9328 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 4.4202 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7722 0.9526 -3.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -0.6099 -0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 2.7374 -3.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 3.1782 -2.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1683 -1.7260 3.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7400 -0.9927 -0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5759 -1.8930 1.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 -1.3959 1.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0655 -2.3198 1.0980 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7465 -3.5137 0.1971 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1265 -3.0617 -1.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9823 -2.0763 -0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1630 -0.1308 2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 1.8722 2.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8833 2.4710 3.2769 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0500 3.0139 2.1141 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9159 3.9810 1.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2298 3.3205 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4537 -0.6965 -2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 0.5869 -2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 -1.0796 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8082 -0.1761 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 1.4930 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 1.1054 -1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 2.0383 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0378 0.2639 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0212 1.5228 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 0.7092 -4.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 -0.3028 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 -0.3844 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 -0.7549 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2659 -1.2886 1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5629 -0.9183 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4768 -1.3704 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 -1.6064 3.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7429 -0.5089 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -1.9094 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 -1.7715 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0927 -4.2277 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 -2.6116 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -2.6061 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 0.4353 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -0.3908 3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 1.6393 3.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 3.3063 3.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 3.5109 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 4.8591 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 2.5056 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 4.0490 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 -3.2733 2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5620 -3.6083 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9305 -4.6090 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 1.9482 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 1.3178 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 5.0360 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 -2.0820 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 2.1922 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 3.2739 -2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8902 1.0590 -4.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -0.3617 -4.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 1.2583 -5.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4496 -0.0253 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -0.6636 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3190 -1.8690 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 -2.2177 3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 -0.5591 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9995 -2.0026 4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0780 -1.0961 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5270 0.5641 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7581 -0.6434 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 60 1 0 0 0 0
4 24 1 0 0 0 0
4 28 1 0 0 0 0
5 20 1 0 0 0 0
5 61 1 0 0 0 0
6 22 1 0 0 0 0
6 29 1 0 0 0 0
7 21 1 0 0 0 0
7 62 1 0 0 0 0
8 25 1 0 0 0 0
8 63 1 0 0 0 0
9 26 1 0 0 0 0
9 64 1 0 0 0 0
10 27 1 0 0 0 0
10 65 1 0 0 0 0
11 30 1 0 0 0 0
11 38 1 0 0 0 0
12 32 1 0 0 0 0
12 36 1 0 0 0 0
13 33 1 0 0 0 0
13 68 1 0 0 0 0
14 35 2 0 0 0 0
15 42 1 0 0 0 0
15 45 1 0 0 0 0
16 43 1 0 0 0 0
16 46 1 0 0 0 0
17 44 1 0 0 0 0
17 74 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
31 32 2 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 39 1 0 0 0 0
37 67 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 43 1 0 0 0 0
40 72 1 0 0 0 0
41 42 2 0 0 0 0
41 73 1 0 0 0 0
42 44 1 0 0 0 0
43 44 2 0 0 0 0
45 75 1 0 0 0 0
45 76 1 0 0 0 0
45 77 1 0 0 0 0
46 78 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C29H34O17/c1-39-15-4-10(5-16(40-2)21(15)33)13-6-11(30)19-14(44-13)7-17(27(41-3)23(19)35)45-29-26(38)24(36)22(34)18(46-29)9-43-28-25(37)20(32)12(31)8-42-28/h4-7,12,18,20,22,24-26,28-29,31-38H,8-9H2,1-3H3/t12-,18-,20-,22-,24+,25-,26-,28-,29-/m1/s1
4.3 InChlKey
AXUMCZVIVPIYMJ-PLYXSCPLSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@@H]([C@@H](CO5)O)O)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
