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
0.3720 -0.3692 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6035 -2.2238 -0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2589 -1.4502 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4185 3.6261 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9273 0.0708 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 1.4220 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -0.9002 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 0.5735 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 2.4245 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 1.8125 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 -0.5143 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1885 1.9003 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7460 -0.0080 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 0.8391 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 0.6575 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 -1.2266 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 0.1081 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -1.7760 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3146 -1.1085 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 -2.8850 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 -0.9728 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 2.8613 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 2.6353 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6282 1.2089 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 1.5958 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 -1.7643 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8928 0.6249 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 -2.7227 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3127 -1.5368 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 -2.8563 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6487 -2.4270 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -3.9295 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -0.4316 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2565 -1.8509 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8272 -0.3843 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 11 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 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 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
7,8-dimethoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3
4.3 InChlKey
KJRQQECDVUXBCO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3)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
