3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.8381 1.1076 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 3.2987 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5709 -3.3113 0.8192 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 -2.5312 -1.2453 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 1.5948 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 0.1586 -0.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7101 1.5077 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7473 0.1814 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5749 2.4399 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 -1.0265 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 2.1009 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4579 -2.3402 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 1.5377 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0976 0.3332 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5203 -0.1764 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -0.2767 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 -1.2960 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 -1.3963 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7593 -1.9060 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 0.1570 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6750 1.8323 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7902 1.4622 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 -0.1802 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 -0.3863 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 2.8122 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 3.2924 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 -0.9755 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7897 -1.0115 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4034 2.1888 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 2.1152 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 -4.1791 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 0.2887 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 0.1098 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6800 -1.6932 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6538 -1.8716 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4061 -2.7779 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 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 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
4.2 InChl
InChI=1S/C14H17NO4/c16-13(17)8-12-6-7-15(9-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)
4.3 InChlKey
IUYVTLSEDKQGQY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC1CC(=O)O)C(=O)OCC2=CC=CC=C2
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
