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
-3.1178 1.4237 0.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7216 -3.2963 0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -0.9964 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 -0.5414 0.3436 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5826 0.0183 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2547 0.6340 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8096 0.9802 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7746 0.2892 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -1.2044 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0282 0.3217 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 -2.3558 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1996 1.6035 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 1.2585 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -0.3979 -2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4319 1.9156 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 0.1727 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 -2.6618 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 2.8368 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 -0.8650 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 1.4760 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6050 1.3282 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6892 -2.2962 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5293 -0.9212 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -0.9116 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4305 1.1211 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4670 -0.6061 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 2.1517 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 1.5148 -3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 -0.4358 -3.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2264 -1.4346 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8894 0.1529 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1631 2.6748 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 -0.5469 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1144 -0.1911 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 1.1221 3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1245 -2.1126 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 -2.4469 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6049 -3.7293 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5376 3.3251 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2496 3.1197 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0350 3.1716 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 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
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
4.2 InChl
InChI=1S/C15H23NO2/c1-6-14-9-7-8-11(2)15(14)16(13(4)17)12(3)10-18-5/h7-9,12H,6,10H2,1-5H3
4.3 InChlKey
AQQKRTUHCOLVTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC(=C1N(C(C)COC)C(=O)C)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
