3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-1.4708 -0.7028 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 2.9899 0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0337 1.4646 -0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 -0.0202 -0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 -2.5306 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 0.8261 -0.4887 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9923 -0.1783 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -1.2732 0.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1209 -1.3696 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 1.8647 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 0.3394 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8737 -0.4185 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1770 0.6810 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6143 -1.7040 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2377 0.0315 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 1.3261 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 -0.5845 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9839 0.2534 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 -0.9326 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 -1.6996 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -2.0371 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 1.4789 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1725 2.2102 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -2.4098 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 -3.2253 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5112 3.6401 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6723 0.4832 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8861 1.6862 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2546 0.7337 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -2.0558 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3613 -2.5082 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7004 -1.5659 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 -0.0227 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 -0.6108 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 1.0624 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 26 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 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
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2R,4S)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-7(11)4-8(12)6-13/h7-8,13H,4-6,11H2,1-3H3/t7-,8+/m0/s1
4.3 InChlKey
OCLZOKUGIXLYJZ-JGVFFNPUSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC1CO)N
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@@H]1CO)N
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
