3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 29 0 0 0 0 0 0 0999 V2000
0.3727 1.9515 -0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 0.1314 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 -2.8459 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 -1.7541 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -0.4602 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 0.5882 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4215 0.8351 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 -0.6479 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 0.4584 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 -1.5612 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 1.7614 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6567 -0.0614 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1378 -1.3570 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4760 0.4447 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4656 1.4806 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 -0.4449 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 1.2999 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 2.0653 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 2.7182 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8187 -2.2028 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 0.3578 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -0.4023 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 1.3654 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 -3.4557 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 1.9888 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1082 2.0312 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 1.4469 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 8 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 2 0 0 0 0
14 21 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-5-hydroxy-7-methoxychromen-4-one
4.2 InChl
InChI=1S/C12H12O4/c1-3-7-6-16-10-5-8(15-2)4-9(13)11(10)12(7)14/h4-6,13H,3H2,1-2H3
4.3 InChlKey
JNRZSHBAPNUBNS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=COC2=CC(=CC(=C2C1=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
