3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.9674 0.4670 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7653 1.9287 -0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3294 -0.0963 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 -3.1154 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 2.8213 0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2578 -0.7197 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -0.5530 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0436 -0.7727 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 0.4178 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8237 -1.9279 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 -2.0345 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 0.6208 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9960 -1.5685 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 0.7782 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4391 -0.7629 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 1.6281 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 -0.2378 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3792 -1.4112 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 1.6421 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1231 0.4491 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 2.9938 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1029 -0.5470 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 -2.8525 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 1.4212 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 -2.4879 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0055 -1.6814 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 2.5586 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9845 -2.2042 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2089 0.4506 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 3.3155 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 2.6869 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3847 3.8362 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0444 2.6457 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9624 -1.6215 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 0.0018 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1577 -0.3598 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 19 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 18 2 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
15 20 2 0 0 0 0
15 26 1 0 0 0 0
16 19 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-20-14-6-3-10(7-17(14)21-2)15-9-13(19)12-5-4-11(18)8-16(12)22-15/h3-9,18H,1-2H3
4.3 InChlKey
MEDOAKSPIIOKFU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)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
