3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-0.3898 -0.6713 -0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 -0.6428 1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1505 2.6864 0.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3578 0.4245 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 0.2563 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 0.5040 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7549 -0.6119 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1671 1.5573 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 1.6723 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -0.2687 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3991 0.6306 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8142 0.5089 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 -1.7320 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9890 -0.4174 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5370 -0.6132 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 -1.7312 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7726 0.4818 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5674 -0.0421 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -1.9916 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4417 2.4027 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7944 1.0401 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 1.3701 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9702 -2.6068 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 -0.8240 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 -0.6166 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -2.6024 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 0.7737 -2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6368 -0.1577 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4853 -2.6719 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -2.2596 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0954 -2.0964 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 8 2 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3
4.3 InChlKey
YEHDMSUNJUONMW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C2=CC(=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
