3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
4.7103 -1.2205 -1.2996 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4989 -1.2685 0.7380 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4428 -1.9130 0.3732 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 0.3089 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 -1.3809 0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2853 0.9344 0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 0.2494 -0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 1.4479 -0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0937 1.1440 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 2.4917 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 0.6317 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6037 1.3759 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 0.3513 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9681 1.0955 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 0.0968 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6352 0.5833 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 -1.2540 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3921 -1.0293 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1099 -2.6446 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 1.8654 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6963 2.1244 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 2.7632 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 3.4056 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 -0.5002 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 0.4415 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 1.7741 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4464 -0.0419 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5061 1.2775 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 -1.3495 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 -2.0325 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 -3.4548 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 -2.7690 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1320 -2.6797 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 16 2 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
4.2 InChl
InChI=1S/C12H14F3NO3/c1-8(16-11(17)7-18-2)9-3-5-10(6-4-9)19-12(13,14)15/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m1/s1
4.3 InChlKey
MKLCDCZNPIIAEI-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)OC(F)(F)F)NC(=O)COC
4.5 lsomeric SMILES
C[C@H](C1=CC=C(C=C1)OC(F)(F)F)NC(=O)COC
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
