3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-0.5795 -2.9787 -2.6821 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -2.7396 -2.4991 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0517 1.3053 -2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4343 2.2764 1.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1480 2.2852 -0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 2.0460 -1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3891 4.4867 2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 1.7235 -0.6373 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3994 -1.7275 -1.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -1.5027 0.2226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 3.4052 0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0001 0.2377 -0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -3.1694 2.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1207 -2.4695 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 0.5822 -0.3356 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9926 -0.6668 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 -4.4447 2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 -2.2304 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 -3.6503 2.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9026 -1.3209 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.9639 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3008 -1.1612 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9577 0.4614 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 -2.3098 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 2.4791 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6489 -3.3707 -1.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0819 1.4564 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1390 -3.0877 -1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1137 -2.8961 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5232 3.5736 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 -1.0416 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 1.3490 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 2.5498 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 2.6426 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 1.4371 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 2.3736 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 3.5744 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 3.4863 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3079 0.7768 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0960 -4.9014 3.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -5.2092 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0802 -4.2041 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 -1.8651 3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 -1.3555 3.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3392 -2.7525 4.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8840 -4.3227 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 -2.8129 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 -4.1905 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 -0.9268 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -3.8532 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 -0.5350 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5613 0.5922 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3673 -0.6500 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 1.9251 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 -4.4475 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7133 -3.7660 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4702 -3.2210 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0205 -2.9667 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4927 -3.5378 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 4.5382 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 3.5849 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -1.2861 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9982 0.4203 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 3.8105 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5321 0.6543 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9893 -2.9616 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7889 1.9391 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7046 2.3042 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0424 4.4700 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2935 4.2614 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
2 66 1 0 0 0 0
3 27 1 0 0 0 0
3 67 1 0 0 0 0
4 25 2 0 0 0 0
5 27 2 0 0 0 0
6 34 2 0 0 0 0
7 38 1 0 0 0 0
7 70 1 0 0 0 0
8 15 1 0 0 0 0
8 25 1 0 0 0 0
8 54 1 0 0 0 0
9 28 1 0 0 0 0
9 31 1 0 0 0 0
9 62 1 0 0 0 0
10 29 1 0 0 0 0
10 31 2 0 0 0 0
11 30 1 0 0 0 0
11 34 1 0 0 0 0
11 64 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 63 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 30 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
33 37 1 0 0 0 0
35 65 1 0 0 0 0
36 38 1 0 0 0 0
36 68 1 0 0 0 0
37 38 2 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C26H32BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(10-23(36)37)32-22(35)13-28-24(38)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,20-21,33-34H,10-13H2,1-3H3,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t21-/m0/s1
4.3 InChlKey
YDHAGPCZRFQPOI-NRFANRHFSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1)C(CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC(=C2)O)NC3=NCC(CN3)O)Br
4.5 lsomeric SMILES
CC(C)(C)C1=CC(=CC(=C1)[C@H](CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC(=C2)O)NC3=NCC(CN3)O)Br
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
