3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
-1.1923 2.7036 -0.5098 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2707 -2.7338 -0.4640 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6430 0.0608 0.9728 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 -0.0351 -0.8743 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 -0.0307 0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6855 -0.0040 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 -0.0602 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7973 0.0154 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9429 -0.0407 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1704 0.0651 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -0.0128 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 1.2064 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -1.2093 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 1.2292 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 -1.1866 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 0.0327 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8064 -0.8894 -0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 0.8834 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 -0.9587 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3851 0.7982 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6839 0.8874 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7331 -0.8772 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 0.7888 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 0.8521 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 -0.9217 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3335 -0.8090 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2813 0.9649 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9530 0.0775 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8338 2.1793 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -2.1190 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine
4.2 InChl
InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3
4.3 InChlKey
CLFQSOIBYICELN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNCCOC1=C(C=C(C=C1Cl)Cl)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
