3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.0973 -1.9702 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0579 0.8289 -1.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -2.7034 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 0.3098 0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1475 0.5602 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5929 0.3192 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 -0.4456 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0170 -0.9380 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 -0.2476 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 1.2888 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7356 -1.7891 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 0.9962 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 1.9387 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3641 -1.2476 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 0.2009 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 -0.2717 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -0.5093 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 0.3897 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 0.1289 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1144 -0.3206 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9698 2.0481 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2062 2.2400 -1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 -0.8062 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 2.2900 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 2.0640 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 2.1710 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0472 2.6950 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6610 -2.2390 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4814 0.4052 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 -0.8603 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3765 -0.5105 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 -0.5249 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6103 3.0286 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8901 1.8402 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2132 2.1012 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 2.6686 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 2.7136 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8341 2.4306 -2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1148 -0.5028 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9868 -1.1192 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8372 -1.6403 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 11 2 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 13 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
19 20 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
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dimethoxyphenyl)-4,6-dimethylchromen-2-one
4.2 InChl
InChI=1S/C19H18O4/c1-11-5-7-15-14(9-11)12(2)18(19(20)23-15)13-6-8-16(21-3)17(10-13)22-4/h5-10H,1-4H3
4.3 InChlKey
FPYKPEWTFBEKJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC(=C(C=C3)OC)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
