3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
-3.7707 1.9115 1.6484 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 1.2044 0.3421 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8298 0.0729 2.1245 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 2.5526 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -1.8108 -0.7234 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9964 -1.6458 1.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5646 0.2665 -0.7452 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 0.2216 -0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 -2.1130 -0.2104 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 1.6706 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -0.1911 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6910 1.5605 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4530 -0.5871 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7598 2.2997 0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 2.4778 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 -0.4533 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 -0.2602 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0415 -0.9154 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9824 0.4556 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3801 -1.4490 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 -1.2085 1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2933 -0.0144 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 -1.9189 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -1.2018 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 0.7806 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9860 -1.7052 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 0.5389 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 -1.1248 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8443 2.4390 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3168 3.2882 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 1.6887 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1946 2.0160 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 3.4955 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6785 2.5591 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 -1.2158 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 0.4404 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6383 -0.1521 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0988 -1.8146 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 1.3615 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6734 -2.0173 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1029 -1.9975 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6678 -0.3102 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -2.8424 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3632 -1.8248 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 21 1 0 0 0 0
6 44 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 26 3 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
4.2 InChl
InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
4.3 InChlKey
ARBYGDBJECGMGA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=O)N(C(=O)N1CCCCO)C2=CC(=C(C=C2)C#N)C(F)(F)F)C
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
