3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
0.9856 -2.2384 -0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 0.5252 -1.8230 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6536 0.6256 0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 -0.0686 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3546 0.2242 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1022 -1.4188 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1115 0.7643 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3031 0.5266 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 -1.1370 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -1.9586 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 1.0445 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 1.0461 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 1.0801 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3595 1.5620 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 0.4692 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4092 2.5695 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 -3.6158 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 1.8186 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 -1.5801 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 -3.0051 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 1.4051 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 0.7537 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7588 1.9859 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0252 2.3484 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -0.4495 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 0.1898 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 1.2068 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 2.7187 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 3.0501 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 3.0344 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1064 -4.0904 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -3.7560 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 -4.1174 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 8 2 0 0 0 0
3 13 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(5-acetyl-2-methoxyphenyl)-3-methylbut-2-en-1-one
4.2 InChl
InChI=1S/C14H16O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-8H,1-4H3
4.3 InChlKey
ZHHUKOQYRGQWAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CC(=O)C1=C(C=CC(=C1)C(=O)C)OC)C
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
