3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-1.5434 -0.7307 -0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6550 2.1465 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 -2.4663 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -0.3425 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 2.7641 0.8061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6586 0.2032 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 0.3952 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5861 0.5098 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -0.6528 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2207 -1.0526 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 1.2746 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 1.0915 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 -1.2357 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 -0.1635 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 1.5731 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 1.7091 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 0.5314 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 -1.8035 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6989 -0.6210 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0252 -1.7860 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1644 2.9465 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 -3.5079 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4544 -0.7824 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 -1.8549 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 2.2597 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7520 2.4480 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 1.4289 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 -2.7147 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7845 -0.6116 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5876 -2.6807 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7799 3.7402 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 2.3466 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 3.4056 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 -3.2994 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 -4.4149 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 -3.7232 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5768 -1.8688 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9434 -0.4753 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4503 -0.3296 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 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
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4,5-trimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O5/c1-20-16-8-11(9-17(21-2)18(16)22-3)15-10-13(19)12-6-4-5-7-14(12)23-15/h4-10H,1-3H3
4.3 InChlKey
QCXAJQVDUHKDEL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2=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
