3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
0.6447 -1.1507 -1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 -0.9365 0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 -3.5998 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7223 -0.7481 -0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 -2.2748 0.8562 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -1.9275 0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 0.8045 0.4556 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 2.3263 -0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 -2.4446 0.1697 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5066 -1.3795 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 -2.1930 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 0.3229 -1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -1.2692 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4856 1.6057 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -2.6697 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 2.1340 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 -2.1700 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9399 -1.3633 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 3.0326 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 1.7238 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 0.1258 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3007 3.5208 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 2.2119 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 1.0860 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 3.1106 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1239 2.1218 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -3.4372 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 -1.1265 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 -2.7348 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 0.5088 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 -0.0220 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9358 -2.8473 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 1.4608 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8469 2.3713 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0323 -1.1766 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 -1.9190 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6770 -3.2388 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 -1.6631 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9772 -1.5889 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6020 3.3574 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 1.0392 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 4.2189 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 1.8944 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 0.4089 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3933 0.9490 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8226 3.4898 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5228 2.8744 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
7 44 1 0 0 0 0
8 24 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
4.2 InChl
InChI=1S/C18H21N5O3/c24-16(20-8-6-14-11-19-12-21-14)10-15-17(25)23(18(26)22-15)9-7-13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2,(H,19,21)(H,20,24)(H,22,26)/t15-/m0/s1
4.3 InChlKey
TVQRGDHCVDBJIG-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCN2C(=O)[C@@H](NC2=O)CC(=O)NCCC3=CN=CN3
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
