3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-1.6041 0.1591 2.3772 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8012 -0.6230 0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 0.3350 -1.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0226 -0.8725 -2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -1.9218 -0.6528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1189 1.4565 -0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 0.2626 -0.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 1.6265 0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1369 3.1073 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0567 3.4760 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 2.6437 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 0.6960 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 0.3823 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6323 -1.7748 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 -1.3373 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -2.7595 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -2.3894 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5740 -0.5592 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7751 -0.7356 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 -1.1718 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 1.4160 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 3.6972 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 3.3201 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.1708 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 4.5472 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 2.3665 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 3.1622 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 -0.8483 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -2.2062 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 -0.6454 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2422 -3.0356 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -2.3042 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 -3.6737 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 -2.4457 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 -3.4077 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7516 -1.8527 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5260 -1.3256 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6071 -1.3156 -2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 20 1 0 0 0 0
4 38 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 12 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
4.2 InChl
InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-6-4-5-9(15)10-14-8(7-20-10)11(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)/t9-/m0/s1
4.3 InChlKey
DPLVJSMBNOUIIM-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1C2=NC(=CS2)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC(=CS2)C(=O)O
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
