3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-1.9368 -0.0011 -0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 3.4624 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1595 0.5871 1.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 0.7739 -0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -0.9741 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5751 -1.9278 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 -1.9256 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 -3.0413 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 0.4118 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 1.2908 0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5459 2.6918 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1959 -0.3617 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 0.4652 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1011 -0.8447 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 0.8726 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9621 -1.4793 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0294 -0.9750 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 -2.0975 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 -1.7061 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2163 -1.6949 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 -2.0770 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 -3.5823 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 -3.7621 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 0.3820 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 0.8743 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1831 1.3814 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1651 0.6486 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 3.0049 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 -1.1414 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2321 -0.0603 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -1.7001 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3452 1.1232 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8589 0.7203 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6943 1.7566 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -1.9624 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 -1.1503 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -2.2477 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 27 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 28 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(1-cyclobutyl-3-oxopropan-2-yl)carbamate
4.2 InChl
InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-10(8-14)7-9-5-4-6-9/h8-10H,4-7H2,1-3H3,(H,13,15)
4.3 InChlKey
LVCAPQKMCGHHCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1CCC1)C=O
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
