3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-0.6937 -2.8187 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 0.7335 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7223 -2.0490 1.4883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9553 1.2386 -1.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3080 -1.0109 -0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1152 2.2636 -0.4333 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 -2.1296 -0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3963 -3.3158 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5320 -2.9753 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 -1.4633 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 2.3579 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9158 0.3026 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4765 -2.3157 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 1.3096 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5179 3.2308 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 3.2578 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6263 1.6452 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5663 4.0130 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7169 -3.0472 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -1.7869 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2325 -1.4188 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 -0.1467 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3727 -0.1743 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4554 1.0869 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0850 1.0156 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4162 2.1971 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -1.8962 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 -4.2788 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 -3.3609 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4653 -3.4906 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2498 -3.2523 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 -1.2020 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9948 -0.9887 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4012 3.9576 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6023 2.6310 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 3.7068 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 2.6828 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8840 4.0683 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 0.9986 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7312 1.0141 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 2.3684 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 4.7655 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 4.5434 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 3.3555 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 -3.3482 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3287 -3.8828 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -0.9535 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 -1.9416 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 -1.2942 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 -2.2339 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8709 -1.1161 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4125 1.1732 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1305 1.0181 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 3.1523 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 24 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-pyridin-3-ylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
4.2 InChl
InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
4.3 InChlKey
OQAHHWOPVDDWHD-INIZCTEOSA-N
4.4 Canonical SMILES
CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCC2=CN=CC=C2
4.5 lsomeric SMILES
CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCC2=CN=CC=C2
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
