3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.1635 0.8597 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 -0.9085 -0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5876 0.5320 -1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9827 -2.2846 -0.8963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -0.0802 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 0.9560 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 -0.3175 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2445 -0.3157 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3477 -1.3339 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 0.0735 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 -1.3862 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 2.1549 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0916 0.1067 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 1.2741 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 -0.7457 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 2.3125 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4747 0.0990 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 -0.7534 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 -0.3310 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7151 -1.8341 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2971 1.9225 -2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6274 -2.2979 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 2.9686 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0424 1.4098 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1528 -1.0775 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 3.2453 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1362 0.4258 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 -1.0880 2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0940 -0.3371 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -2.6713 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9269 -2.2206 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4916 -1.3522 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 2.0813 -2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 2.2726 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 2.4996 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 11 1 0 0 0 0
10 14 2 0 0 0 0
11 22 1 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 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 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-2-(2-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3
4.3 InChlKey
QNKIRTADURZGPG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=CC=C3OC
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
