3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.4753 3.9581 -1.3052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 -0.9202 0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 2.4307 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 0.3278 0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5176 -0.3627 0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7600 -0.4155 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -0.4326 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 -0.2898 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 -1.0567 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1114 -1.8075 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7292 0.2740 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 1.6973 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9385 -1.1464 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 -1.7707 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 -1.0274 -2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 -1.8154 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 1.0412 2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 2.2297 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 -0.9139 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6823 0.1612 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 0.7417 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6645 -0.7930 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2251 -1.8841 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -2.4103 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 -2.3028 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 0.9945 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 -0.4605 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 -1.2237 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 -2.3001 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0392 -1.8359 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 -0.0717 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0360 -1.1732 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 -2.3765 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8596 0.3788 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8724 1.6562 3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2861 1.7094 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 2.1406 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7787 1.7210 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3787 0.1121 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 -1.4055 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 -1.4675 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 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
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
4.2 InChl
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
4.3 InChlKey
WVQBLGZPHOPPFO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)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
