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
-1.6414 0.5984 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 -2.0057 0.3075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 -1.3342 0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 -0.9981 -1.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 0.4946 0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -0.0337 0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7915 1.1800 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 2.1018 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7751 1.8658 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 -0.1783 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9339 -0.0144 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 -1.0376 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 -0.4095 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 1.0134 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -1.2423 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -0.5188 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 0.9402 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 1.6715 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 3.1505 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6954 1.7954 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 2.5267 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 1.9884 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 0.3944 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 -0.6078 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 -1.3164 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7298 1.3350 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9220 1.9150 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9756 0.6160 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 -2.1136 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 -1.5733 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 -1.0147 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 -2.6738 -0.3268 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
(2R)-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-/m1/s1
4.3 InChlKey
ZQEBQGAAWMOMAI-SSDOTTSWSA-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
