3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
4.1433 -0.4477 0.3433 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8592 0.6725 -1.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 0.3700 0.3317 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4209 -0.0041 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4122 0.9698 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 -1.3511 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0995 2.4207 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2974 -2.4175 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7246 0.5969 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 -1.7239 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 -0.7499 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 2.8734 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4245 -2.9369 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 0.6847 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 1.0431 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 2.6624 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 3.0187 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 -3.2573 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 -2.0735 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 1.3440 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 -2.7694 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 -1.0405 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1249 0.3604 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2732 2.7071 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0322 3.9420 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 2.3309 2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 -2.1390 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 -3.7264 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -3.3532 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 1.4948 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 1.7417 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2,6-diethylphenyl)acetamide
4.2 InChl
InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)
4.3 InChlKey
LBJVHMAYBNQJBK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)CCl
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
