3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
4.2355 -1.5651 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6915 1.3007 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2968 -0.2193 -0.2944 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2581 1.3101 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6011 1.7196 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6024 0.7620 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 -0.4794 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -0.8410 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 -0.5433 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8045 -1.4114 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6249 0.5931 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1523 -1.1364 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 0.8679 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 0.0031 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 0.2901 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 -0.6507 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0615 -0.5910 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 1.7041 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 1.7108 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8451 2.7657 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5876 1.5838 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 1.1224 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 0.5707 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 -0.4995 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -1.9289 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -2.3002 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 1.2698 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7095 -1.8351 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4055 1.7609 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0248 -1.6424 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 -0.6997 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0040 -0.2624 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-acetylphenyl)methyl]cyclopentan-1-one
4.2 InChl
InChI=1S/C14H16O2/c1-10(15)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,13H,2-4,9H2,1H3
4.3 InChlKey
SSPNGIPDONSHKK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)CC2CCCC2=O
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
