3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
3.8634 2.1318 1.1251 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 0.9260 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 -0.6951 -1.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 -4.4785 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 -0.5964 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 -1.2568 0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2298 0.5308 -0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4398 -0.9695 0.5605 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0141 -2.2989 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0779 -2.6459 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2451 -0.3744 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 -3.2774 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 1.1812 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6131 0.8257 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 -0.3278 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5648 2.4990 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 1.9474 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9312 2.0747 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9177 3.2506 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7356 1.5535 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 -0.2759 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 -2.4396 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8714 -2.4480 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -3.0305 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0588 -2.7341 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 0.5041 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 1.3235 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0096 -0.0770 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 1.1895 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 2.8589 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7885 3.2679 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 2.0777 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5916 1.2838 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4733 3.0128 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0251 3.5084 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5889 3.1470 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 4.0858 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3817 0.7915 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4140 1.1773 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 2.4220 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(18)15-7-9(16)6-10(15)11(17)14-4-5-20-8-14/h10H,4-8H2,1-3H3
4.3 InChlKey
ULXKZRPRLJGLDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(=O)CC1C(=O)N2CCSC2
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
