3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
2.0690 -0.2230 0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -2.6085 -1.1173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8111 -2.9887 -2.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2379 0.1253 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8398 3.0965 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4044 2.8381 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -1.9370 2.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3904 -0.8558 2.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3653 0.6432 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7237 2.8971 -2.4494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3194 -0.9321 0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4627 -1.6279 -0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4094 0.0772 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 -2.3785 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -0.9611 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 -2.1225 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 -0.5000 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 -1.2197 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6295 1.1359 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -2.8502 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 -0.0523 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2065 -2.3966 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7345 -0.7394 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6348 2.0658 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1996 0.8774 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4199 1.9364 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3871 -1.1001 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2821 0.3442 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 0.6418 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 -0.5622 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5565 0.9014 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9779 1.5006 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2500 2.0589 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0375 1.7596 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9942 3.1564 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 -1.6874 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3472 -0.9216 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 -3.1760 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6533 -1.7220 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 0.4140 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 1.1968 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 -3.7634 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0347 -0.8724 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 -2.9693 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8039 0.7647 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7711 -2.2815 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 1.7353 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0283 2.1988 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8420 2.5895 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9551 -2.2143 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2992 4.0346 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 3.3090 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1319 2.2853 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2023 1.1273 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6174 3.1902 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 46 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 35 1 0 0 0 0
6 26 1 0 0 0 0
6 49 1 0 0 0 0
7 27 1 0 0 0 0
7 50 1 0 0 0 0
8 30 2 0 0 0 0
9 31 1 0 0 0 0
9 54 1 0 0 0 0
10 33 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 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 47 1 0 0 0 0
33 34 2 0 0 0 0
34 48 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
4.2 InChl
InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3
4.3 InChlKey
BVKQRAYKLBRNIK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)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
