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
-4.0087 -1.2528 -1.6590 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 -0.9047 0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2685 2.7454 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 1.4061 1.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 -2.6193 1.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 -0.7188 0.2984 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9345 0.5086 -0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4059 0.8313 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 -0.4911 -0.5359 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3197 -1.1464 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3103 1.5791 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -1.5082 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 -1.6477 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7081 -0.8469 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 3.8598 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 -0.9890 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 0.0295 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 -0.2449 -1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 0.7736 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9179 0.6363 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 0.3351 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 1.5880 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 1.1999 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 -0.3831 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5948 -0.7538 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 -2.2369 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 -2.6069 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5732 -1.8588 1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 4.0931 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 4.7235 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 3.6469 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7280 -1.6708 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 0.1462 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6932 -0.3512 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8964 1.4606 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7805 1.2160 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 11 2 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 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 10 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-benzyl 2-O-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C14H16FNO4/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
4.3 InChlKey
FDPGMTFRBRCTSR-NEPJUHHUSA-N
4.4 Canonical SMILES
COC(=O)C1CC(CN1C(=O)OCC2=CC=CC=C2)F
4.5 lsomeric SMILES
COC(=O)[C@@H]1C[C@H](CN1C(=O)OCC2=CC=CC=C2)F
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
