3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.1388 0.2212 -0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 2.3004 -0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5730 1.9374 -0.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 -3.1524 0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 -3.5194 0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5815 1.9036 1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 -1.2712 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 -0.0155 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 -0.8365 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 1.0680 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 -2.3955 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3786 -2.0966 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 -0.4311 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 -1.4542 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 0.8896 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 -0.3692 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 0.5561 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9076 -1.0344 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 0.9402 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -0.6504 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7976 0.3369 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 3.1559 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9648 1.6697 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9439 2.2476 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7913 -2.4270 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2898 -0.5796 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 1.0316 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4859 -1.8009 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8297 -1.1196 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8336 0.5870 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7089 -3.9365 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 4.0975 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 3.3687 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 2.7043 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4951 2.6129 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3285 0.9626 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2011 1.3508 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2160 3.0282 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6125 1.3994 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0756 2.6737 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 11 2 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 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 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-7,8-dimethoxy-2-(3-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O6/c1-21-11-6-4-5-10(9-11)16-15(20)14(19)12-7-8-13(22-2)18(23-3)17(12)24-16/h4-9,20H,1-3H3
4.3 InChlKey
QJFQLNMOCUCXPY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC(=CC=C3)OC)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
