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
-2.4816 -0.5414 -0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 1.4662 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 1.0187 -0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 0.1536 -0.7574 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5302 -0.0709 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 -1.4021 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 1.1709 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2727 -1.6686 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0464 1.2944 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9061 -1.0559 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 0.4444 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7776 -0.3576 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 0.9270 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6289 -1.5664 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 -0.2682 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 0.4561 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 -0.0337 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3664 -0.0358 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 -2.1978 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9809 -1.4698 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2905 2.0500 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 1.1827 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 -2.7546 -0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -1.3366 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 1.0276 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 2.3388 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2025 -1.5475 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -1.3096 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2347 0.9906 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 0.9547 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 1.8471 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1698 -2.4942 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 -1.6603 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6415 -1.4990 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 0.6867 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5938 -0.3983 2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9509 -1.0509 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -0.6976 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(cycloheptylideneamino)carbamate
4.2 InChl
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-13-10-8-6-4-5-7-9-10/h4-9H2,1-3H3,(H,14,15)
4.3 InChlKey
VZEAFYSZFSQSIW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NN=C1CCCCCC1
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
