3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.8126 -3.3579 0.9469 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 0.3564 -2.4423 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 -1.5650 0.4645 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 0.5446 2.3266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9917 2.1252 -0.3906 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.4194 1.8357 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 0.8145 0.9871 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3657 2.6692 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1453 -0.4919 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 1.5934 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9195 3.0579 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0524 -1.1970 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 -0.9916 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 0.5152 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 1.6949 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 -2.4018 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4694 -2.1964 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -0.4615 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 0.7180 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3766 -2.9017 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 -0.3602 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 1.4455 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7318 2.7496 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 1.2155 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4715 3.4680 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5895 3.1462 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 4.0176 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6104 3.2561 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9302 2.6443 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -0.8200 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7065 -0.4529 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2029 2.5274 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 1.3907 2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 -2.5849 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 -1.3028 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 0.8096 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 -3.8385 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-bromophenyl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol
4.2 InChl
InChI=1S/C16H16BrCl2NO/c1-20(9-12-5-6-14(18)8-15(12)19)10-16(21)11-3-2-4-13(17)7-11/h2-8,16,21H,9-10H2,1H3
4.3 InChlKey
OOAOBUFTHJCSHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC1=C(C=C(C=C1)Cl)Cl)CC(C2=CC(=CC=C2)Br)O
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
