3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-0.1092 -0.1962 2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 -0.6229 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6561 0.1099 -0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0448 0.0553 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.1249 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7440 1.3785 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2339 -1.1698 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2284 1.3304 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 0.1512 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 -0.0278 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 0.2869 -1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 0.0411 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 -1.0311 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 1.1790 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 0.7232 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2171 -2.4732 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0345 1.3906 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 -0.0974 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -1.0817 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 -2.0651 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2660 2.1938 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 1.6467 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 -1.9843 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3469 -1.3932 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3419 1.2514 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7109 2.2666 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 0.1073 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9409 0.3038 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 -0.6244 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 0.4818 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 1.1206 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 2.2039 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 -2.7506 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3022 -2.7588 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0426 -3.0558 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 2.4688 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 1.2342 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 0.9939 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 17 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
N-cyclohexyl-N,2,5-trimethylfuran-3-carboxamide
4.2 InChl
InChI=1S/C14H21NO2/c1-10-9-13(11(2)17-10)14(16)15(3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3
4.3 InChlKey
ODJSWKKZDKJJEK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(O1)C)C(=O)N(C)C2CCCCC2
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
