3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
2.8038 -1.0993 -1.1999 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 -2.6042 0.3762 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -0.6511 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 2.8122 0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 1.4590 0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 1.5142 -1.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3215 -0.1116 0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 0.6799 0.7873 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5488 -0.3313 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 -1.4169 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -1.4539 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 0.3274 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 -0.2879 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 1.6832 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 0.8824 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0403 -1.5058 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 0.1035 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 1.1971 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 0.0964 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4746 -0.7506 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3972 -1.6682 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 -2.1713 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 1.8528 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8764 0.7174 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4937 0.9979 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8706 -2.3614 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 -1.8176 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1160 -1.3054 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 -0.6154 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 1.0945 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7611 0.1200 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5243 3.4817 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 12 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)
4.3 InChlKey
WTMZYKCXBXPVPT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)(F)F
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
