3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
1.1834 -4.9931 -0.0696 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 0.3293 0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0480 1.5381 -0.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8927 2.3695 -0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 0.0716 -1.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 0.3324 0.7054 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 0.2257 0.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1860 0.1274 1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 0.8910 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0856 0.5208 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 -0.9674 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 1.5065 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -2.2834 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 0.2300 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5883 -3.4653 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 0.2374 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5245 1.3785 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 0.3630 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 -1.1189 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4996 2.7072 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3031 -0.8825 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1911 0.5578 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4852 1.9698 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 0.6260 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8178 1.2914 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -0.4313 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7471 -0.9895 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 -0.8851 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -2.4538 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 -2.2910 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9791 -3.4023 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6423 -3.5138 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 2.3238 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 1.5111 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8789 1.2288 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6380 0.3027 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 -0.4269 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6255 1.3148 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 -1.1855 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 -1.3484 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -1.9206 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 3.5988 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5749 2.6074 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 2.7923 -2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 12 2 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 14 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 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 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
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 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-(3-chloropropyl)pyrrolidine-1,2-dicarboxylate
4.2 InChl
InChI=1S/C14H24ClNO4/c1-13(2,3)20-12(18)16-10-6-8-14(16,7-5-9-15)11(17)19-4/h5-10H2,1-4H3
4.3 InChlKey
JXSBVGITDYKWEC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1(CCCCl)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
