3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-1.8531 0.5586 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 -1.6995 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2743 -0.1897 0.1276 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8074 0.1261 -0.5768 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 0.2808 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 1.0853 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 -0.9851 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4302 0.6389 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0419 -0.5420 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6192 -0.2339 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 0.2996 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 -0.5661 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 1.6460 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 -0.4191 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 0.2861 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 1.7228 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9720 1.6333 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 -1.8099 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -1.3548 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 1.6924 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 0.5361 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 -1.2920 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 -0.1114 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4193 -1.6224 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2469 -0.1983 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 -0.5472 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 2.2877 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7537 2.1847 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 1.5304 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -0.3926 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2401 -1.4760 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 0.0620 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5713 -0.5016 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 -0.0145 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 9 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
4 34 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
5 15 1 0 0 0 0
6 16 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 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(2-aminoethyl)azetidine-1-carboxylate
4.2 InChl
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h8H,4-7,11H2,1-3H3
4.3 InChlKey
XQNQFOKZUQWWDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C1)CCN
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
