3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
4.1209 1.3621 -2.0392 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5029 1.6136 -0.3867 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 2.7702 -0.4467 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 -1.7165 -0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 0.5299 1.9809 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 -2.5902 -1.4061 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 -0.8780 0.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0016 -0.9571 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 -0.3260 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 -1.7493 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 0.1788 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -0.7431 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 0.2548 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -1.5363 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 0.7282 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4592 0.6171 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4589 0.4593 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 -1.3318 1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 -0.3340 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 1.7076 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3776 1.5966 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9790 -3.3244 -2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 1.5267 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 2.1418 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 -1.5276 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5539 0.8768 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6187 -2.3178 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8970 -2.6547 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 0.3992 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7898 0.2181 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 -1.9495 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2204 -0.1899 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8698 2.1326 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4157 1.9367 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 -3.9293 -2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -2.6427 -2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6400 -4.0027 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 2.9050 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
16 21 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 24 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 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
5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
4.2 InChl
InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
4.3 InChlKey
NYRMIJKDBAQCHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)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
