3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-1.6416 -0.5983 -0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0975 2.0034 0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7063 1.3337 0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 0.9980 -1.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 -0.4944 0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 0.0340 0.6825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7913 -1.1794 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 -2.1014 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7754 -1.8652 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5885 0.1782 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 0.0146 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 1.0379 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 1.2522 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 -1.0075 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 0.3942 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6942 0.5194 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6583 -1.6709 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8519 -0.9395 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6964 -1.7952 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 -3.1501 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3108 -1.9869 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 -2.5267 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4489 1.0405 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 1.5760 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 2.1244 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 -1.9164 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7243 -1.3173 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9741 -0.6103 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 1.2865 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 0.6072 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 -0.4241 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4362 2.6702 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 32 1 0 0 0 0
3 10 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 10 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
4.3 InChlKey
ZQEBQGAAWMOMAI-ZETCQYMHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=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
