3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
3.6585 -0.0152 -0.3223 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 -1.0151 -0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 4.4014 -0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 1.0910 0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -2.1758 1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 0.7172 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2515 2.0604 0.3550 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7724 1.9824 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 0.5061 0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8868 -0.1887 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3624 3.1672 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 0.3287 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -1.5088 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6270 -1.7251 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 -0.7948 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 -3.0105 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6220 -1.2347 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3657 -2.5856 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 2.2281 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 2.6422 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 2.2723 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0843 0.3179 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 -0.2684 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 -1.1813 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 3.2412 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 3.0089 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 4.5455 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 0.2225 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8121 -1.3385 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 -0.7371 -2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3758 -3.5183 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 -3.2118 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 -3.4639 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 -1.4996 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 -1.8316 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 -0.1976 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 -2.2997 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9130 -2.5010 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 -3.6310 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 27 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 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 19 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
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 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C12H21NO4S/c1-8(15)18-10-5-9(7-14)13(6-10)11(16)17-12(2,3)4/h9-10,14H,5-7H2,1-4H3/t9-,10-/m0/s1
4.3 InChlKey
CZIBLNJSWPMUGC-UWVGGRQHSA-N
4.4 Canonical SMILES
CC(=O)SC1CC(N(C1)C(=O)OC(C)(C)C)CO
4.5 lsomeric SMILES
CC(=O)S[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)CO
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
