3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-4.0552 1.3812 0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 -3.2097 1.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -3.2169 -0.7738 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 1.6196 -0.8074 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4176 1.7369 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 2.5518 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5463 1.4881 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 2.8310 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 0.7145 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9198 -0.2770 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 -1.3204 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5110 0.9901 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 -1.7688 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6832 -0.6797 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 1.3925 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 -1.3958 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7832 0.6764 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -0.7178 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2119 -2.7961 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 0.7741 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 2.2718 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1054 2.0101 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 3.5072 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 0.9417 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 2.4426 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 3.4043 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 3.4264 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 1.2436 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7900 -0.7008 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2472 0.0025 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 -0.9358 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1866 -2.1901 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 -2.2122 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 -0.9162 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 -1.2193 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 2.4784 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -2.4813 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 1.2041 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 -1.2754 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 -3.8740 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 40 1 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 28 1 0 0 0 0
5 6 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 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-oxo-5-(4-phenylbutylamino)pentanoic acid
4.2 InChl
InChI=1S/C15H21NO3/c17-14(10-6-11-15(18)19)16-12-5-4-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12H2,(H,16,17)(H,18,19)
4.3 InChlKey
JQNVENRYQGSGFO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCCNC(=O)CCCC(=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
