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
-2.5104 0.6308 -2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -2.8944 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 -0.8438 2.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 -0.7494 2.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 3.6874 -0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 2.2728 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 1.1949 2.0290 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 -1.3375 0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8325 2.4762 -0.9835 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 2.8911 1.2488 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 4.3708 0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5415 -1.3046 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 -0.1545 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8111 -2.6138 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3178 0.9242 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -2.5131 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -1.1104 0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2728 1.7427 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6416 0.0382 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4010 0.0038 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 -2.7936 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -2.1388 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4581 -2.3252 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 1.2873 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 1.4001 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2535 -2.6996 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 -2.0450 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9394 -2.2242 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -0.8715 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 3.2384 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 2.4605 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6235 -1.4762 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3379 -1.0404 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 -3.4053 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1204 -2.9450 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4319 -2.0459 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 -0.5428 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4969 0.0650 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1412 -0.2757 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2458 1.5784 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -3.0824 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 -1.9323 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 -0.7566 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 1.7172 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 1.3710 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 -2.9166 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2956 -1.7824 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 2.8160 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 4.9835 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 4.6291 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8904 -0.7049 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1416 4.3809 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 28 2 0 0 0 0
3 29 1 0 0 0 0
3 51 1 0 0 0 0
4 29 2 0 0 0 0
5 31 1 0 0 0 0
5 52 1 0 0 0 0
6 31 2 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 40 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
8 43 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
9 48 1 0 0 0 0
10 18 1 0 0 0 0
10 30 2 0 0 0 0
11 30 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 24 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 26 1 0 0 0 0
21 41 1 0 0 0 0
22 27 2 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
25 31 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
4.3 InChlKey
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)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
