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
-4.6385 -2.2771 0.3882 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 -2.3527 -1.3492 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0996 -1.0849 -1.3640 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7164 0.4059 -3.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -1.5337 -0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 3.0967 -0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3591 1.5579 -0.6038 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2972 0.7638 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3232 0.5480 1.4081 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 0.1176 -0.7829 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0940 -0.3455 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5272 -0.4782 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -0.2142 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0464 1.9365 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4433 2.4997 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0948 0.7100 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 -0.2037 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -1.2968 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8889 -0.3249 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 1.6923 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 -0.7480 2.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 -1.8411 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 -0.3776 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 -1.5669 1.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 1.6398 1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8076 0.6047 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 -1.5010 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 0.5733 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 -1.2912 -2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7043 0.1488 -2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7438 2.4526 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 3.5180 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2920 2.2435 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 0.4293 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6781 -1.5373 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 -1.0735 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 2.4928 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 1.3679 -2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2560 -0.5348 3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2764 -2.4786 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0843 -1.9908 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 2.4090 1.9236 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-[(4R)-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-/m0/s1
4.3 InChlKey
VAJGULUVTFDTAS-SFHVURJKSA-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
