3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-3.7752 1.3877 1.3674 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8197 -0.6101 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 0.4870 -2.3664 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 1.4500 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4635 -0.4815 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8081 0.1334 -0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7460 -1.0772 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 -2.2462 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5450 -1.9396 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 1.1350 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 0.8114 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7333 0.2249 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 0.0268 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 -1.0729 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 0.8813 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 0.8900 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -1.2908 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 -0.9907 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -2.2440 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3169 -3.2167 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 -2.3819 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3200 -2.2797 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 2.0134 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 1.4802 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 0.1234 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4487 1.6723 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7807 1.1346 -3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1751 -0.6621 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0194 -1.7164 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 -1.7233 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 1.1570 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 1.8249 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9333 0.3326 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 1.1532 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7744 0.3543 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 1.8418 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 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 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
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-(chloromethyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C11H20ClNO3/c1-10(2,3)16-9(15)13-6-4-5-11(13,7-12)8-14/h14H,4-8H2,1-3H3
4.3 InChlKey
WCRYBJJGDDLNHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1(CO)CCl
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
