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
-0.6651 0.2131 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 0.6476 0.7612 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 1.1299 1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8734 1.8305 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -0.3376 -0.2372 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0065 -0.1812 -0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5373 -1.6260 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 -2.3507 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 -1.7122 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 0.5109 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5148 0.6024 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 0.6683 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 1.1800 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 0.5186 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 -0.0723 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 0.4952 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 -0.6869 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 -0.1193 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 -0.7103 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 -2.0760 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 -1.7250 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 -3.4341 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 -2.1477 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 -2.1890 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 -1.7371 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 0.0710 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 0.4244 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 1.5809 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2205 1.1549 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 1.5906 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 2.0075 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 -0.0623 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0276 0.9502 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5043 -1.1475 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 -0.1382 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4489 -1.1890 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 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 30 1 0 0 0 0
13 31 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
(2R)-2-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C14H17NO4/c1-14(12(16)17)8-5-9-15(14)13(18)19-10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,16,17)/t14-/m1/s1
4.3 InChlKey
RPUQYVRDBWUEOR-CQSZACIVSA-N
4.4 Canonical SMILES
CC1(CCCN1C(=O)OCC2=CC=CC=C2)C(=O)O
4.5 lsomeric SMILES
C[C@@]1(CCCN1C(=O)OCC2=CC=CC=C2)C(=O)O
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
