3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-0.1502 1.8706 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 0.6146 -0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9423 4.5600 0.9304 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 5.0122 -1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 2.8142 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 2.2738 -1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 -1.0100 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3052 -0.4437 -0.4137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 -4.8208 0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -5.0428 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4173 0.9238 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 3.5132 0.3030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8514 4.0563 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0252 2.3471 1.2765 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0258 2.9109 -0.6809 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0950 1.2863 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4392 3.3800 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9344 -0.7345 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 -1.5855 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2263 -1.2610 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -2.9574 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 -2.6350 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -3.4884 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1295 -3.8313 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5107 -1.8319 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -3.1640 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 -1.1097 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 -0.1977 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -1.4139 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -0.1224 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9868 -0.7308 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 0.5609 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2309 0.2567 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 3.1908 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 4.5800 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 1.9258 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4064 2.4778 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8454 0.5891 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 4.1619 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 3.7540 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 4.1863 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4911 4.5503 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 2.0627 3.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0785 2.5888 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4337 -3.0407 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3264 -3.7851 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 -5.3120 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6061 0.4721 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0467 -1.1320 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 0.2863 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 -2.1763 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2965 0.1261 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 -0.9710 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4365 1.3285 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4145 1.5707 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 13 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 28 1 0 0 0 0
9 23 1 0 0 0 0
9 47 1 0 0 0 0
10 24 2 0 0 0 0
11 33 1 0 0 0 0
11 55 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C22H22O11/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)20(14)33-22-19(29)18(28)17(27)15(8-23)32-22/h2-7,15,17-19,22-24,26-29H,8H2,1H3
4.3 InChlKey
VEFXIXFPSFIBMM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(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
