3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-2.5682 1.4503 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2288 0.5005 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 -1.5954 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 0.2646 -0.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -2.0828 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 0.0478 0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2533 -0.5068 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 -0.6402 -0.1736 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1964 1.7156 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 2.1801 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 -0.0820 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -0.3772 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -0.0786 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 1.0631 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 -1.0192 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 -0.8397 1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2063 -0.0820 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -1.5626 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 -0.4093 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9560 -0.4640 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 1.9219 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 2.2481 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 2.0538 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5895 3.2416 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 -0.2066 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8232 -0.5902 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 0.9849 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 -2.4998 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5294 -2.5196 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 0.6978 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5238 1.6399 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 1.7660 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9129 -1.2481 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 -0.5613 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3369 -1.9880 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5036 -1.0563 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9776 -1.8068 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 -0.2488 2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
9 10 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
11 27 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 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
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-(1-aminoethyl)morpholine-4-carboxylate
4.2 InChl
InChI=1S/C11H22N2O3/c1-8(12)9-7-13(5-6-15-9)10(14)16-11(2,3)4/h8-9H,5-7,12H2,1-4H3
4.3 InChlKey
YYBHELFYBPYVJF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1CN(CCO1)C(=O)OC(C)(C)C)N
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
