3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.0392 0.6133 -0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 -0.4230 1.4268 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 1.9616 1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3485 1.8701 -1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 1.9058 1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6488 0.7549 -3.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 -1.1140 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -4.4901 -0.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3847 1.3779 1.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0527 1.4009 -0.5948 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6179 1.0723 0.6387 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2052 1.7351 -0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3899 0.7100 1.4738 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1487 0.8855 -1.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4174 -0.1172 0.6337 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6059 1.5954 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -1.1728 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -0.7123 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 -2.4447 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -1.5149 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 -3.2499 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 0.6230 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6302 -2.7863 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 0.1483 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 1.0089 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 0.4760 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4004 1.5830 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0657 -0.3205 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 -4.9013 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7413 1.8936 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4065 -0.0099 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7444 1.0971 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0268 0.5444 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 0.1721 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8290 2.7463 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 0.1848 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 -0.0748 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9221 -1.0441 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 1.8125 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 2.5277 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6972 1.5218 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6919 0.9796 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 2.2934 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 1.2279 -4.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -2.7808 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 -3.4156 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 1.9870 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6330 2.2132 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 -1.1853 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 -5.9071 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 -4.9783 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0669 -4.2596 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 2.7566 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1343 -0.6700 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9706 0.5695 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9618 -0.4748 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0119 0.9330 -0.2784 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 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 12 1 0 0 0 0
4 42 1 0 0 0 0
5 13 1 0 0 0 0
5 43 1 0 0 0 0
6 16 1 0 0 0 0
6 44 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
8 21 1 0 0 0 0
8 29 1 0 0 0 0
9 22 2 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 31 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-2-(4-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)15-9-14(25)19-16(31-15)7-13(30-2)8-17(19)32-23-22(28)21(27)20(26)18(10-24)33-23/h3-9,18,20-24,26-28H,10H2,1-2H3
4.3 InChlKey
ZZFCDQFZXFIBBS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC
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
