3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-5.1005 1.0752 -1.3716 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 2.3443 -1.3635 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 2.2771 0.3741 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -0.4385 -3.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7929 1.5331 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 -3.0960 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -1.5598 -0.5966 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 -0.7630 -0.1812 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3219 -0.5408 1.4134 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -0.1203 -0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0941 0.3446 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 0.4805 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 0.2034 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0465 -1.9365 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 -2.5033 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0939 -0.7073 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4150 0.2125 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5543 1.2973 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8892 0.3234 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6552 -1.6847 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 0.7614 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 1.8462 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 0.3767 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3622 1.5780 1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 -1.6313 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 -0.6007 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 1.4962 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1958 -0.5676 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7135 -0.1633 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 1.2795 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 -2.2345 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 -3.5181 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7258 -2.4734 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6208 -0.4188 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6789 1.5332 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4730 1.0679 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 -2.4818 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8955 -0.2223 -3.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 0.5532 3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 2.4824 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0772 2.0054 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -2.3965 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 38 1 0 0 0 0
5 11 2 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 28 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 25 2 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4S)-4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
4.2 InChl
InChI=1S/C19H14F3N3O3/c1-24-17(28)25(14-8-7-12(10-23)15(9-14)19(20,21)22)16(27)18(24,11-26)13-5-3-2-4-6-13/h2-9,26H,11H2,1H3/t18-/m1/s1
4.3 InChlKey
VAJGULUVTFDTAS-GOSISDBHSA-N
4.4 Canonical SMILES
CN1C(=O)N(C(=O)C1(CO)C2=CC=CC=C2)C3=CC(=C(C=C3)C#N)C(F)(F)F
4.5 lsomeric SMILES
CN1C(=O)N(C(=O)[C@@]1(CO)C2=CC=CC=C2)C3=CC(=C(C=C3)C#N)C(F)(F)F
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
