3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
0.1093 0.5950 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -1.8583 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0651 2.8537 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 -3.0210 -0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8057 2.1789 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 0.1737 0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 -0.6878 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 0.5156 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 -0.5732 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 -0.7088 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1612 -1.9302 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 -0.3746 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -1.7912 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9723 1.7080 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 1.6913 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 0.4854 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 0.8207 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 -1.3809 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 1.0087 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 -1.1929 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 0.0019 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4329 -2.5639 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 4.0501 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 -2.7012 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 2.6130 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 0.4796 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2684 1.6154 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 -2.3167 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1241 -1.9790 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 -2.0304 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5926 -2.6891 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7937 -3.5526 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7450 4.0320 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0245 4.8760 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6704 4.2576 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7442 2.0447 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6272 1.1216 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 11 2 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 21 1 0 0 0 0
6 37 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O6/c1-21-10-6-15(22-2)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)12(19)5-9/h3-8,18-19H,1-2H3
4.3 InChlKey
NKGJZNRUAGQIRY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=C(C=C3)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
