3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
0.7939 -0.8527 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 2.7804 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4499 -0.3267 0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 0.3189 0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6241 1.5771 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 0.1461 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 1.6993 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8695 0.4276 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 -0.7787 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 0.0953 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9440 0.0385 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 0.4274 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -1.9893 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 -0.0634 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3269 -0.1200 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1006 -0.1711 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 -0.7863 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 -1.9918 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0078 -0.4305 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 0.3867 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 2.4664 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 1.5497 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 0.1779 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3570 0.0641 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8322 1.3547 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 -2.9335 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0889 -0.1026 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7347 -0.2000 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 -0.7930 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 -2.9340 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8475 0.4849 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0899 -0.5486 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6443 -1.3216 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 7 2 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3
4.3 InChlKey
QIUYUYOXCGBABP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2CC(=O)C3=CC=CC=C3O2
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
