3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-0.4876 -2.6940 1.8849 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 0.3089 2.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 -0.8422 -2.3709 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -2.6711 -2.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7116 -3.1164 -1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8339 1.0261 1.9254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 -0.2955 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 1.3746 -1.8629 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4060 -1.9530 -0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7143 2.3082 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 -1.6923 0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0711 -1.8624 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 -2.1885 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7835 -2.2813 0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4690 0.6124 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9484 0.0197 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 2.0158 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4728 2.3719 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 -1.3590 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4970 -1.1262 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 0.1044 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0065 2.9813 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 1.7761 -3.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 3.7256 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2887 -2.2209 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7791 -0.0317 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 -2.7158 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 4.3162 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 4.6882 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5293 -1.7558 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 0.4334 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4804 1.1721 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8949 -0.4287 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2127 -2.3178 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 -1.4053 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1680 -2.9316 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 -3.1513 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -1.5158 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 -0.8374 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4710 -1.4852 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 0.5248 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -0.1512 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 2.7115 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7619 2.4935 -3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 2.2155 -3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1749 0.9225 -3.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 4.0702 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -3.2563 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 0.6503 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 5.0624 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 5.7282 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2105 -2.4268 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 1.4654 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8612 -0.0667 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -2.9785 -2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2112 3.0982 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 2.4010 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 27 1 0 0 0 0
4 55 1 0 0 0 0
5 27 2 0 0 0 0
6 32 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 32 1 0 0 0 0
10 56 1 0 0 0 0
10 57 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 19 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 20 1 0 0 0 0
14 27 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 24 2 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 32 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 28 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 29 1 0 0 0 0
24 47 1 0 0 0 0
25 30 1 0 0 0 0
25 48 1 0 0 0 0
26 31 2 0 0 0 0
26 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 33 2 0 0 0 0
30 52 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-amino-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C23H24N4O6/c1-26-17-10-6-5-9-15(17)21(30)27(23(26)33)18(13-14-7-3-2-4-8-14)20(29)25-16(22(31)32)11-12-19(24)28/h2-10,16,18H,11-13H2,1H3,(H2,24,28)(H,25,29)(H,31,32)/t16-,18-/m0/s1
4.3 InChlKey
LFXPOAJLVWPEAS-WMZOPIPTSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=O)N(C1=O)[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)N)C(=O)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
