3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
3.6144 2.4915 0.3449 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5503 -2.5187 -0.5356 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0188 1.0518 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3300 0.2511 1.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 0.4205 -0.5901 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 1.0416 -0.3513 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0990 0.2491 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 0.5289 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2233 2.4439 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4522 -0.0616 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 0.7833 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 -1.1204 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 -0.0173 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2467 -1.4357 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9642 -1.9650 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8315 0.5029 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5866 -0.0657 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0332 -0.3883 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8893 -0.4974 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 -0.8200 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2639 -0.8745 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1861 0.3731 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 3.1409 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9855 2.4862 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7174 2.8173 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 0.6620 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -1.5505 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 -3.0338 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9746 0.8591 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6254 -0.2127 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 1.3312 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3053 0.2259 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3757 -0.3718 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6119 -0.5399 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 -1.1136 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2783 -1.2106 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dichloro-3-methylphenoxy)-N-phenylpropanamide
4.2 InChl
InChI=1S/C16H15Cl2NO2/c1-10-13(17)8-9-14(15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20)
4.3 InChlKey
BDQWWOHKFDSADC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1Cl)OC(C)C(=O)NC2=CC=CC=C2)Cl
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
