3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
1.0616 -4.1403 -0.7376 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 0.3850 0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2608 0.8405 -0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 1.8983 -0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -0.2220 -1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 0.1503 0.7195 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 -0.1588 0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2394 -0.1928 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 0.7698 2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 0.5101 2.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -1.4724 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 0.9874 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 0.0776 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8269 -2.6195 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 0.3398 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -1.0764 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 1.3528 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5477 0.7036 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8415 1.8670 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2898 0.1032 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2199 -1.1853 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 0.6019 3.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7428 1.8042 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 -0.3453 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 1.3804 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -1.3443 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 -1.7482 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -2.8204 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 -2.4327 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6051 -1.2310 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3535 -1.8245 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 -1.3134 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 1.5487 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 1.0347 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 2.3062 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5983 0.0058 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 0.6916 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3980 1.7001 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 1.6320 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 2.8363 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 1.8955 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 19 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 20 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 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 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
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 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-(2-chloroethyl)pyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C13H22ClNO4/c1-12(2,3)19-11(17)15-9-5-6-13(15,7-8-14)10(16)18-4/h5-9H2,1-4H3
4.3 InChlKey
LYGKJDNGNGLEAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1(CCCl)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
