3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
1.9372 0.0138 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 1.3205 -0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3804 1.5941 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 2.5109 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5510 0.0625 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 -1.1172 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 0.6904 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 2.2709 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -2.3487 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 1.0764 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6930 -0.5109 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5133 -3.4866 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 0.2409 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7587 -1.3465 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 -0.9705 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 1.1248 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6998 2.6323 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 1.5275 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 2.7205 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 3.4077 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2920 -0.7855 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6879 -1.3738 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8421 2.0458 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 1.4421 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7467 3.1654 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 -2.6963 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -2.0817 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 2.0164 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 -0.8131 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9734 -4.3495 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 -3.1810 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 -3.8028 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1735 0.5332 -1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 -2.2896 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4814 -1.6211 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzylheptan-4-one
4.2 InChl
InChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
4.3 InChlKey
CGTCWTIGDNJZOX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)C(CC)CC1=CC=CC=C1
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
