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
-1.4128 0.2426 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -1.6718 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 -1.3738 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 1.6748 -0.9451 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 0.8757 1.1002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 -0.6536 -0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2760 -1.6895 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1875 -2.5859 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6940 -2.6467 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6797 0.6224 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -0.9892 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 0.7224 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0435 0.8194 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7091 -0.2541 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 2.0998 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 2.6620 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2948 2.1456 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 -0.3953 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2718 -1.2553 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 -2.2888 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6274 -3.5743 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 -2.1108 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 -3.4425 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -2.7873 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1314 1.7168 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9271 1.4445 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2010 1.2716 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2601 -0.1356 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6957 0.2067 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8873 -1.1789 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -0.5389 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8336 2.5358 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 2.7887 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 2.0402 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 3.6078 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 2.6235 2.1174 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 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)
4.3 InChlKey
GHITWFDHFOLATC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1C2=NC=CN2
4.5 lsomeric SMILES
-
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
