3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-7.3659 2.4634 0.8785 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.8573 1.2772 -0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 0.0125 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6179 1.4902 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2035 0.5553 -1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 -5.8028 -0.7919 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 -1.4136 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 -0.3125 0.4445 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 2.0880 0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 -1.4034 0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6048 0.1179 -0.9980 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2849 -1.0331 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -2.5732 1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0523 0.5498 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -0.8549 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9408 -3.4370 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9064 1.6629 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -3.1346 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 -4.5168 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6970 0.5751 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 -3.9330 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 -5.3153 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9808 -5.0234 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 2.4781 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0161 3.3973 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5866 4.5396 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3708 3.0984 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 5.3941 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 3.9528 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8844 5.1007 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5186 -1.7292 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3109 -0.1448 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 -1.9177 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 -0.7616 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 -2.2103 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 -3.2059 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7463 -0.2228 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3843 0.9613 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 -2.1246 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 -0.1515 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5005 -2.2883 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -4.7504 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3124 -3.6949 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4119 -6.1630 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 1.9870 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 3.0459 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5290 4.7766 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 2.2058 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8346 -5.4569 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 6.2876 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 3.7241 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6141 5.7659 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
5 20 2 0 0 0 0
6 23 1 0 0 0 0
6 49 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 40 1 0 0 0 0
9 17 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
4.2 InChl
InChI=1S/C21H22BrN3O5/c22-19-11-17(30-25-19)12-23-20(27)18(10-14-6-8-16(26)9-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-9,17-18,26H,10-13H2,(H,23,27)(H,24,28)/t17?,18-/m0/s1
4.3 InChlKey
MRULUIQNANUWTK-ZVAWYAOSSA-N
4.4 Canonical SMILES
C1C(ON=C1Br)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
C1C(ON=C1Br)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3
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
