3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-1.3233 -0.2274 -0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 -2.1247 1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 1.5899 0.9366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 0.3957 0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 0.1959 -0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -0.8344 -0.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6344 -0.5368 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8105 1.2522 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 1.4696 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -1.9253 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 0.6632 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 -0.0257 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 1.3604 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 -1.1114 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 -0.1414 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 -1.2036 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 -1.4738 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 0.0479 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0696 0.7662 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3591 2.2188 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8214 2.0986 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8094 2.0056 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4457 0.3771 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3305 -1.6433 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8653 -2.8667 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5289 1.5542 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 1.4377 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 2.1867 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1395 -2.1080 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 -1.0602 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5083 -1.0244 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 0.7320 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 -0.2707 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 -1.0071 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 -2.8238 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 35 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 7 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 16 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 24 1 0 0 0 0
10 25 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 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-(hydroxymethyl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-6-8(12)7-13/h8,11,13H,4-7H2,1-3H3
4.3 InChlKey
BCPPNDHZUPIXJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCNCC1CO
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
