3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-5.6593 0.5826 0.1865 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 1.9556 -1.0952 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 2.1118 1.0656 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3504 1.4927 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0373 -0.9343 -1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2362 -1.7962 0.5111 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2872 -0.5399 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 0.2328 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -2.4086 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1276 -1.4678 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1421 -1.1031 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 0.7739 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3670 -0.6490 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -1.4248 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 0.2751 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 0.2257 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -0.5501 1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4546 1.2101 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4527 2.0135 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 -1.3766 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 0.1161 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 -0.4077 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 1.0646 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2368 -2.7587 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -3.2981 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 -1.8639 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9936 -0.0540 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0695 1.4427 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 -0.6801 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 -2.0617 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 0.8601 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 -0.5185 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0295 1.2023 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1080 2.7094 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 2.5553 -0.2367 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 12 1 0 0 0 0
4 19 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
4.2 InChl
InChI=1S/C13H16F3NO2/c1-19-8-2-3-12(18)17-9-10-4-6-11(7-5-10)13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H,17,18)
4.3 InChlKey
QLZOWJNFLXSDSH-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCCC(=O)NCC1=CC=C(C=C1)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
