3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
5.1433 -1.5470 -0.6353 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4832 2.1555 1.1782 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9398 0.5974 1.5719 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 1.4991 -0.4035 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 1.5740 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -2.3428 -0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 -0.4102 0.1958 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7809 -0.6739 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 -0.6633 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 0.0115 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 0.2716 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 0.7146 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 -1.2217 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -1.8716 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4738 -1.1903 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0525 -1.5259 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 -2.1319 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4837 1.2296 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0592 1.0459 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3159 -1.0106 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5315 0.3670 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 2.4079 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 2.7151 -1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 1.2043 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7872 0.4828 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -2.6488 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 -2.6023 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -3.0729 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6652 2.3008 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1314 -1.6820 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5147 0.7681 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 1.9145 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 3.3380 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 3.3726 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3900 3.1970 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5466 1.7926 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
10 19 1 0 0 0 0
11 24 1 0 0 0 0
12 18 2 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
4.2 InChl
InChI=1S/C16H13ClF3NO2/c1-2-23-14-6-4-3-5-11(14)15(22)21-10-7-8-13(17)12(9-10)16(18,19)20/h3-9H,2H2,1H3,(H,21,22)
4.3 InChlKey
YDXZSNHARVUYNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F
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
