3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-0.4054 1.3826 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 2.9453 1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1639 4.6126 0.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8434 3.8858 0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 -0.7961 0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1630 1.2796 -2.9724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 2.2984 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 -2.3210 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -3.9601 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 2.3945 1.1885 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6247 3.4521 1.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7891 1.8710 -0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8388 2.8870 0.4104 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4327 2.3713 -0.9768 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7944 0.7365 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 1.7197 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -0.5840 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1561 1.0156 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 -1.6198 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 -0.0228 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 -1.3446 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 -3.0028 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4381 -2.0978 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3589 -3.1778 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9063 -2.2125 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -2.9447 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5793 -1.5887 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 -3.0531 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 -1.6969 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6802 -2.4292 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 1.5624 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 3.7855 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1932 2.6633 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2552 2.0585 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0635 3.1796 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 2.4231 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 0.8438 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 3.2573 2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 4.3694 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0685 4.1886 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 0.1921 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 0.8600 -3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 -4.1874 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5669 2.2965 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 -3.1931 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 -3.4337 -1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 -1.0140 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5634 -3.6220 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4903 -1.2106 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7602 -2.5130 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 13 1 0 0 0 0
4 40 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 18 1 0 0 0 0
7 44 1 0 0 0 0
8 21 1 0 0 0 0
8 45 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 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 18 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-phenyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O9/c22-8-14-17(26)18(27)19(28)21(30-14)16-11(24)6-10(23)15-12(25)7-13(29-20(15)16)9-4-2-1-3-5-9/h1-7,14,17-19,21-24,26-28H,8H2
4.3 InChlKey
PFJBHVURUOQVHW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)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
