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
-4.6718 -1.3313 0.3015 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4645 3.2087 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 2.3641 -1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 0.1781 -0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 -1.1128 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 1.0712 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 0.8045 0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3451 -1.8308 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 0.4817 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.9214 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5407 -0.0559 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4949 2.1851 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -0.8480 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 -0.0575 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 -1.6417 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 -0.8510 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -1.6432 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -0.9576 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -1.8079 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9093 2.0405 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 1.2661 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2050 0.9438 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 -2.7230 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 -2.1418 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2480 0.4385 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 1.1023 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 -0.8523 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5190 0.5564 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 -2.2546 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5115 -0.8516 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6745 -2.2600 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 4.0764 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-oxopiperidin-1-yl)-2-phenylacetic acid
4.2 InChl
InChI=1S/C13H15NO3/c15-11-6-8-14(9-7-11)12(13(16)17)10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,16,17)
4.3 InChlKey
QCBIWGPSVRMWGK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1=O)C(C2=CC=CC=C2)C(=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
