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
-1.6382 0.5873 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 2.0631 0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1377 -1.6509 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 -0.9373 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 -0.6121 -0.3354 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1331 -1.9993 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 0.1170 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -2.2568 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5976 0.0846 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 -0.7420 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 1.4765 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 0.8872 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6458 0.2641 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 2.4073 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 0.3115 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 -0.7194 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 -1.9779 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 -2.7659 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 0.5816 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 0.8755 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -2.6610 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1786 -2.9280 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4968 -0.5139 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 0.1588 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9135 1.4297 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 2.1253 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 -0.8133 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 0.4404 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 0.7052 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7039 2.8603 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 2.8273 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 2.7175 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 0.5350 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 -0.7702 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6766 0.7476 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0412 2.9467 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 36 1 0 0 0 0
3 10 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-9(8-12)5-7-13/h9,13H,4-8H2,1-3H3/t9-/m1/s1
4.3 InChlKey
OYRWWTPZWOPIOO-SECBINFHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(C1)CCO
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CC[C@@H](C1)CCO
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
