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
1.4125 -0.2428 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 1.6721 -0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 1.3740 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 -1.6747 0.9452 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 -0.8760 -1.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 0.6538 0.8245 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2766 1.6894 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1876 2.5856 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 2.6470 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 -0.6223 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 0.9895 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7505 -0.7222 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -0.8339 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8375 -2.0931 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 0.2624 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -2.6625 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2934 -2.1464 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6940 0.3956 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 1.2550 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0487 2.2887 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6279 3.5740 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 2.1104 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 2.7882 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 3.4426 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 -1.7165 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 -1.4463 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2339 0.1184 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2004 -1.3069 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 -2.5292 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 -2.0232 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -2.7871 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8991 1.1737 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 0.5696 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 -0.2014 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -3.6085 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 -2.6248 -2.1171 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 11 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 10 2 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 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 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-8-4-5-9(15)10-13-6-7-14-10/h6-7,9H,4-5,8H2,1-3H3,(H,13,14)/t9-/m0/s1
4.3 InChlKey
GHITWFDHFOLATC-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1C2=NC=CN2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=CN2
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
