3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-3.7865 -1.3722 -0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 0.3021 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 0.4643 2.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8432 0.1546 0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3047 1.1075 0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 0.4270 -0.9012 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 3.5200 -0.2502 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 1.6782 -0.5123 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7635 2.0989 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 1.5015 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 1.2942 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8758 2.7069 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 0.6121 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 -0.2245 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 -2.1587 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 -2.5871 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0654 -3.3789 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0331 -1.3112 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 -0.2215 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -0.5053 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 -1.7579 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6384 0.4838 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 -2.0215 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7420 0.2203 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8859 -1.0324 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 3.1694 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 1.9154 -2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9018 2.4457 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 0.7586 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4760 0.3038 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 1.8055 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -0.0004 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8137 -3.3988 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2002 -1.8002 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 -2.9509 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8162 -4.0341 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 -3.0729 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1529 -3.9622 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8908 -1.9484 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2735 -0.7682 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9762 -0.5732 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 -1.1415 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7587 0.5056 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0803 -2.5359 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5363 1.4643 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0379 -2.9966 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 0.9905 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7451 -1.2375 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 12 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl 3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C18H23N3O4/c1-17(2,3)25-15(22)20-18(12-19)9-10-21(13-18)16(23)24-11-14-7-5-4-6-8-14/h4-8H,9-11,13H2,1-3H3,(H,20,22)
4.3 InChlKey
LSTVAQIBEQYMQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1(CCN(C1)C(=O)OCC2=CC=CC=C2)C#N
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
