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
2.8096 1.9580 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -1.7267 -1.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 0.9446 -1.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 -0.3297 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 -0.2851 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -0.3965 0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2443 -0.1695 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 -0.0405 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6085 -1.6799 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 0.8852 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9787 1.2202 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 -1.1845 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 -2.9052 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1582 1.3397 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3912 -1.0650 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8643 0.1972 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 3.2378 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3396 0.5453 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -1.2075 2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -1.1870 -0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0546 0.5658 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 -0.4551 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -1.0419 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 0.6961 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4345 2.1157 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8501 -2.1717 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 -3.7617 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6501 -3.1281 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2510 -2.7343 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5264 2.3223 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -1.9545 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7824 0.2902 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 3.2904 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 3.9998 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 3.4273 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-acetyl-5-phenylpentanoate
4.2 InChl
InChI=1S/C14H18O3/c1-11(15)13(14(16)17-2)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-10H2,1-2H3
4.3 InChlKey
QRCVGJJZFCVIEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C(CCCC1=CC=CC=C1)C(=O)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
