3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.1182 3.5483 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 -0.1150 -0.7443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 0.0843 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 0.8966 -0.5814 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 -0.7548 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 -1.2524 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6106 -1.5399 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4848 -2.4444 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 0.7388 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 1.4280 0.0377 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2928 2.9391 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9809 0.2718 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 -0.7826 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0595 -1.1332 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5888 -2.0492 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 0.1648 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 -1.2083 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 -1.5100 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5039 -0.6054 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5489 -0.9735 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 -2.0378 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 -3.3078 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -2.7825 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 0.9585 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3736 1.1553 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 1.2400 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 3.1920 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1580 3.3707 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0772 0.9888 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 3.1709 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9492 -1.6492 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5754 -1.7745 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -0.2299 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -1.8787 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -2.7243 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 -2.5891 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 -0.1967 1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2070 0.2727 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 1.1695 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 30 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 10 1 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 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 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(1-cyclobutyl-3-hydroxypropan-2-yl)carbamate
4.2 InChl
InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-10(8-14)7-9-5-4-6-9/h9-10,14H,4-8H2,1-3H3,(H,13,15)
4.3 InChlKey
YAYOAQZEBASQLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1CCC1)CO
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
