3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
0.4623 -0.8460 1.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6512 0.7265 0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 1.8757 -0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3848 -1.7958 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1211 -0.4478 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 -1.7226 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 -0.5234 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 -0.9260 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1035 -0.1962 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 0.8189 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 -0.7029 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 0.9603 0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 -0.0192 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 1.6441 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 1.1543 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 -2.2722 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -2.4543 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 0.2167 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 0.0372 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 -1.2717 -1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5421 -2.7362 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0645 -1.1839 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 -0.9372 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.6231 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 1.3567 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6718 -0.4026 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8654 2.5585 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 1.6863 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0984 1.5976 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 1 0 0 0 0
2 29 1 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 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-oxo-6-phenylhexanoic acid
4.2 InChl
InChI=1S/C12H14O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,14,15)
4.3 InChlKey
AIEMSTCGCMIJTI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)CCCCC(=O)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
