3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-0.4973 -0.2015 0.2653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 -1.2094 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 -1.7476 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 0.3282 0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0997 -0.9249 -0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1315 0.1952 0.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6829 1.6141 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7954 2.2806 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4322 1.6520 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7571 -0.7074 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7724 -0.6352 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 -1.1321 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -0.5018 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5615 0.2237 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 -0.6485 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7838 0.8099 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 -0.0623 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 0.6669 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 -0.2503 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 1.6829 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 2.1202 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 3.3705 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 2.0232 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8653 2.2047 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 1.5730 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6305 -1.5218 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6075 -0.5148 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -1.4060 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -2.0464 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 0.3434 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8348 -1.2125 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3317 1.3782 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -0.1729 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2535 1.1237 -0.7257 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 2 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 10 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2R)-2-carbamoylpyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C13H16N2O3/c14-12(16)11-7-4-8-15(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,14,16)/t11-/m1/s1
4.3 InChlKey
ZCGHEBMEQXMRQL-LLVKDONJSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)N
4.5 lsomeric SMILES
C1C[C@@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)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
