3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
4.8624 0.3823 -1.9786 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8460 1.3915 -0.3299 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 2.2944 -1.2708 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 1.0407 0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 -2.6072 -0.7586 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 -0.9780 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 -0.4951 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -0.6017 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -0.0438 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 -2.1734 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 -1.7277 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 0.3734 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 0.0485 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0266 -0.8932 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 0.4056 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 -3.9124 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 0.1133 1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -0.5362 2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 0.3327 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7641 1.2414 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 1.1016 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 1.1561 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 2.0649 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7318 2.0221 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -2.9022 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2838 -2.1255 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0766 0.2804 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -1.3980 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4611 -4.3139 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -4.6430 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 -3.8301 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1640 0.3837 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 -0.7635 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 -0.3362 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1162 1.2872 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1065 1.1232 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1080 2.7395 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 2.6634 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
4.2 InChl
InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3
4.3 InChlKey
YWBVHLJPRPCRSD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3
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
