3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-1.6746 -2.3691 -0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0862 0.2002 0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 -0.8233 0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5654 2.2331 1.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 1.9231 -1.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 -0.3932 0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 1.0690 -1.9758 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 0.9405 0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3391 2.0038 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5707 -3.2722 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9153 1.8370 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 2.3807 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 2.2127 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2823 -3.5689 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9706 -4.5485 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6370 -2.6200 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6636 1.1399 -2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5025 -1.1602 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 1.2015 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 1.2001 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8411 0.0593 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 1.4203 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 -0.8793 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9407 0.4817 2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 -0.6681 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 0.9997 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4644 3.0062 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 1.9688 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 3.0262 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 -0.7875 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 3.2247 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 2.2344 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 -3.7592 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -4.4588 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 -2.7741 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 -4.3304 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 -4.9934 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1694 -5.2945 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1196 -1.8386 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -3.3666 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3559 -2.1705 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2590 0.6489 -2.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8069 -0.1161 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8860 2.3119 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8972 -1.7751 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 0.6458 3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9957 0.4109 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 -1.3992 2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 47 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
12 29 1 0 0 0 0
13 20 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m0/s1
4.3 InChlKey
OUHPNBGKEMHUCQ-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CN(C=N1)CC2=CC=CC=C2)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)CC2=CC=CC=C2)C(=O)O
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
