3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
3.8239 -1.2772 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 -0.7059 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 2.4462 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 1.7847 1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -2.4471 1.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 -0.8309 0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 0.7279 -0.7449 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7361 -0.6181 -0.5505 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5538 0.3926 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8081 -1.3930 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 1.6889 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -1.4144 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0409 -1.2375 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 -0.3470 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 0.7181 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 -0.5843 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6114 1.5457 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7855 0.2432 -1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2143 1.3082 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 1.1876 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7467 -0.5465 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9368 1.1743 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 0.1579 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -2.4709 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 -1.2109 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4007 -0.7403 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 -1.2956 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1749 -2.2526 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7772 3.0828 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1162 0.9146 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 -1.4096 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9450 2.3753 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2547 0.0588 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0175 1.9526 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
4.2 InChl
InChI=1S/C13H15NO5/c15-11-7-14(6-10(11)12(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)
4.3 InChlKey
IIRYNZYKXMSCSC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(CN1C(=O)OCC2=CC=CC=C2)O)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
