3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.4830 -1.9726 -2.2482 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0969 -0.2535 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3576 0.9564 -0.2125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 1.7488 0.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 0.8310 -1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 -0.5854 0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -0.4873 -0.2302 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2935 -1.5914 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 -1.6994 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 -1.4945 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5842 -0.6794 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0429 0.8723 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 0.0627 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 0.3691 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -0.0440 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1488 1.8842 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 -0.1202 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9945 2.2033 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 -1.3822 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -2.5559 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -2.6558 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -0.8969 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -2.4290 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -1.0746 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 0.2249 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5961 -0.9378 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6236 0.1612 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 -1.1166 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 0.4836 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1263 2.3785 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5480 2.3390 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 2.1583 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3992 0.3154 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5189 -1.2120 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2169 0.1320 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 2.1398 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 2.3907 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 3.0170 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 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 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 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 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-tert-butyl 2-O-methyl 2-(chloromethyl)pyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C12H20ClNO4/c1-11(2,3)18-10(16)14-7-5-6-12(14,8-13)9(15)17-4/h5-8H2,1-4H3
4.3 InChlKey
WIMCDPQKIZDLLF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1(CCl)C(=O)OC
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
