3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
1.3728 2.5999 -0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3777 4.4026 0.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 0.1402 0.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 0.5011 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7493 0.7078 -1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6016 -1.9317 -2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 -5.1917 0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3104 1.2657 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8648 2.8475 -0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8988 -2.1566 -0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 -3.5546 -0.8163 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5228 1.8072 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 1.0041 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8861 0.7710 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 -0.3233 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 -0.4663 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 3.0302 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2755 1.4218 -1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 0.9213 2.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -1.2424 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -1.5637 1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3669 0.4953 -2.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 -0.1847 3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 -0.8235 -2.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7914 -1.4148 2.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 2.4956 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 3.3804 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 3.4369 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 0.1421 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4051 1.2516 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -1.0923 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 0.7983 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 -2.5005 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 -2.8495 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 -3.8517 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 -4.2733 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5041 2.0894 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 3.7059 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 3.5750 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 2.4375 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 1.8680 3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0182 -2.2647 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 -2.5226 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 0.7959 -3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5955 -0.0951 4.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 -1.5273 -3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 -2.2631 3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7267 2.2601 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0998 2.9797 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 4.3705 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 3.6866 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7887 2.0176 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1671 0.5968 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5365 2.2662 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 -1.4219 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6671 -0.8490 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 -2.5297 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -3.8175 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -4.3681 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5054 0.2087 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 27 2 0 0 0 0
3 29 2 0 0 0 0
4 32 1 0 0 0 0
4 60 1 0 0 0 0
5 32 2 0 0 0 0
6 33 2 0 0 0 0
7 36 2 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 52 1 0 0 0 0
10 31 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 33 1 0 0 0 0
11 36 1 0 0 0 0
11 58 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 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 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
34 35 2 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetic acid
4.2 InChl
InChI=1S/C25H24N4O7/c30-21-9-11-29(24(34)27-21)13-22(31)28(14-23(32)33)12-10-26-25(35)36-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-9,11,20H,10,12-15H2,(H,26,35)(H,32,33)(H,27,30,34)
4.3 InChlKey
SSDDNBIJABMEDZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCN(CC(=O)O)C(=O)CN4C=CC(=O)NC4=O
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
