3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
3.5621 -0.4522 1.2609 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 0.2260 -0.5092 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0338 -1.1316 -0.8807 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1330 0.4295 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 -0.1008 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 -1.6387 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 0.6438 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 0.4877 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 -1.0460 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 1.2301 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0146 -1.5638 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9947 0.7073 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5236 -0.8229 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2761 1.0158 0.2473 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3051 2.4640 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2870 -0.4483 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 -0.0541 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 -2.6827 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 1.2187 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 -0.0721 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 1.5155 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -1.1191 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -1.6587 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1827 2.2810 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 1.2148 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3421 -2.1553 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 -2.0014 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 1.7505 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 0.3093 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2171 -0.8809 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5331 -1.2475 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5795 0.9982 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 2.5866 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 3.1228 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 2.8585 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 0.1885 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 -1.1182 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 -1.6710 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 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
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1-adamantyl)ethylurea
4.2 InChl
InChI=1S/C13H22N2O/c1-8(15-12(14)16)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H3,14,15,16)
4.3 InChlKey
NMBVEIZNXHUWAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)N
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
