3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-2.6595 2.1503 -0.2293 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 0.5642 -0.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 -1.3795 0.6782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7345 0.3748 0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6728 -1.8880 -0.4207 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9821 -0.3265 0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0238 0.7227 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 1.7240 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 -1.1981 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 0.0091 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -0.2430 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8974 -1.2544 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8219 1.0577 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1429 -0.3134 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 -0.9850 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0675 0.4174 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 1.0399 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2837 2.4176 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 1.7432 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -1.9444 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5636 -0.6090 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -1.0933 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 -1.5400 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 -2.1339 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 1.9828 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5811 1.3259 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 0.7051 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6565 -1.2167 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2178 -0.4756 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 0.5128 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 -2.5681 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 -1.2352 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (4R)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate
4.2 InChl
InChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-6-14-5-7(11)4-10/h7H,4-6,10H2,1-3H3/t7-/m1/s1
4.3 InChlKey
XRUIGLRQDKZXKJ-SSDOTTSWSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CSCC1CN
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CSC[C@H]1CN
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
