3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.0220 1.1099 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6262 -2.5604 -0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5896 -1.7249 1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5015 0.1346 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 3.4945 1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0337 -1.5140 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 1.4605 -2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -2.4155 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1499 2.4684 1.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0185 1.0827 -0.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 -1.2904 0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2206 -1.2875 -0.3974 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2366 0.1114 0.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3590 -0.1547 0.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2942 1.1655 0.7132 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0173 -0.0313 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8413 2.5772 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9096 -0.7243 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 0.7762 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 -0.6096 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6590 0.8908 -2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 0.1980 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -1.3235 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 -0.7285 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -1.1392 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2592 -0.5444 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 0.7011 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1971 -1.2399 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8451 1.2512 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4589 -0.6897 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7829 0.5558 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2654 -2.0163 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3078 -1.1491 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 0.3453 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 -0.3181 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 1.0069 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8156 2.6983 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9304 2.8223 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2012 -3.2320 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 -1.1339 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0581 -0.5450 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 1.5136 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 0.2958 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2967 4.3855 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 0.3655 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 -1.0548 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -1.8393 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 1.9645 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9785 -2.2328 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -0.8331 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8502 1.2427 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9556 -2.2101 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1797 -1.2421 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 2.7996 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5313 0.4627 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 17 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 47 1 0 0 0 0
7 19 1 0 0 0 0
7 48 1 0 0 0 0
8 23 2 0 0 0 0
9 29 1 0 0 0 0
9 54 1 0 0 0 0
10 31 1 0 0 0 0
10 55 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
4.2 InChl
InChI=1S/C21H24O10/c22-8-15-18(28)19(29)20(30)21(31-15)16-13(25)6-3-10(17(16)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h2-3,5-7,15,18-22,24-30H,1,4,8H2
4.3 InChlKey
UJQUOVSQIAZBEC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCC(=O)C2=C(C(=C(C=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)O)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
