3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
2.0996 -0.6543 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0903 -0.4162 -0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4517 0.4717 0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 1.0826 0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0297 0.3897 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 1.6957 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3698 0.0097 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 0.4985 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 -1.6599 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 -0.4807 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 -1.5689 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4212 -0.3080 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 0.9401 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1640 1.5447 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6815 2.1498 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 2.4516 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 -0.1169 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 -0.9508 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1385 0.7656 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 1.0014 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2528 -0.4928 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 1.0790 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 -1.6760 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 -2.5764 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9931 -2.4659 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4216 -1.5158 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4064 -0.2444 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 -1.1985 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4736 1.8251 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0353 0.8863 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8217 1.9502 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4488 1.1668 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 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
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(2-aminoethoxy)propanoate
4.2 InChl
InChI=1S/C9H19NO3/c1-9(2,3)13-8(11)4-6-12-7-5-10/h4-7,10H2,1-3H3
4.3 InChlKey
NSCCYXHEZRMPPH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCOCCN
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
