3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
-2.1972 0.7284 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2074 -1.3550 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4007 -0.3908 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4902 0.1153 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 -0.2082 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 0.6187 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 0.6661 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9266 -0.2864 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6355 -0.7672 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5300 1.2338 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6087 -0.7149 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1375 -0.1338 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 0.4941 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -0.8509 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 -0.8786 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 1.2657 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 1.2715 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 1.3148 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 1.2927 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 -0.9303 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -0.9502 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2759 -0.2483 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 -1.0269 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -1.7203 1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 1.8971 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 1.8599 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 0.8413 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0634 -1.6616 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 -0.9801 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 -0.1527 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 1.1458 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2839 1.1360 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3887 -0.9773 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2524 0.1662 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-aminohexanoate
4.2 InChl
InChI=1S/C10H21NO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h4-8,11H2,1-3H3
4.3 InChlKey
ARKHCHKVZVMJRX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCCCCN
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
