3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-5.3851 1.4035 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 1.6911 0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5176 1.8896 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1957 0.6280 -1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 0.7656 0.7323 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 -0.3365 0.4049 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8437 0.2781 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 0.6184 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 -0.1048 -1.7888 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4060 -1.7092 0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9769 1.1213 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 0.3974 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0421 -1.2012 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3956 0.7394 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 -0.8568 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 -1.5760 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 -0.2445 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 0.4694 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2828 0.1639 0.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9140 -1.7853 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1356 -1.0850 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 -2.1584 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 0.8920 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 -0.0168 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5398 -2.7586 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 1.0733 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 2.1847 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 -0.1812 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7730 1.4423 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 -1.3174 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.8732 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2981 1.7911 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 0.4163 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 -1.2177 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5175 -0.9571 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6792 -2.1930 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 -1.9516 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 1.0077 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3384 1.3143 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 -0.7410 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 -0.9817 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 0.8507 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 -2.2422 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 -2.0684 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 -1.3547 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1642 -0.9747 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6083 -2.0935 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6033 -3.1721 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7626 2.3779 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 39 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 49 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C17H26N2O4/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16/h11-13,18,23H,1-10H2,(H,21,22)/t11?,12?,13-,16?,17?/m0/s1
4.3 InChlKey
KWZNLUFQUDQQJU-FBXIQOIYSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C(=O)O
4.5 lsomeric SMILES
C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)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
