3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
2.2380 -1.0353 -0.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 0.5592 0.4064 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 -0.3282 1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 -0.7426 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1608 1.1979 0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 1.1493 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 1.4354 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 2.4410 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 2.9229 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 -0.1646 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 0.2445 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -0.3486 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -2.2666 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 -0.3957 -1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 -1.7267 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6661 0.1777 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 -3.1196 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5864 1.0219 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 1.2133 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 3.0605 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 2.2962 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 3.4870 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 3.4805 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 1.9578 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1028 -2.7942 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7305 -2.0569 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 0.6139 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 -0.8612 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -0.9743 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 -1.6500 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 -2.3704 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2488 -2.2745 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8739 1.1866 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 0.2574 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 -0.4692 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5921 -4.0711 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -3.3221 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 -2.5971 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 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 11 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 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
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
4.2 InChl
InChI=1S/C12H21NO4/c1-5-16-9(14)12(7-6-8-12)13-10(15)17-11(2,3)4/h5-8H2,1-4H3,(H,13,15)
4.3 InChlKey
RISAKARUJJDFTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1(CCC1)NC(=O)OC(C)(C)C
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
