3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-2.9675 -2.4263 -1.2971 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 -2.5699 0.7757 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4199 -2.2307 0.3018 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 -2.1787 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 0.1163 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 1.9790 -0.6718 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0437 1.6332 0.0205 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2464 2.3562 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 0.1616 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4270 1.4550 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8767 1.9632 1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 -1.0768 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 1.4754 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 0.1003 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 2.3443 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0057 -0.9978 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -0.4061 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 1.8380 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 0.4630 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 -1.8761 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 -2.1232 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 3.3785 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 2.4107 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9746 -0.5217 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 -0.1908 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 1.4750 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8774 1.7272 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0913 1.3614 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 3.0181 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 1.7777 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 2.9392 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 -0.6057 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2759 3.4180 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 -0.0496 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4912 2.5147 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9090 0.0877 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7906 -2.0789 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2534 -3.1045 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C15H17F3N2O/c1-3-13(21)20-8-7-14(2,10-20)19-12-6-4-5-11(9-12)15(16,17)18/h3-6,9,19H,1,7-8,10H2,2H3
4.3 InChlKey
MTBDEVWWJBIUOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCN(C1)C(=O)C=C)NC2=CC=CC(=C2)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
