3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
5.5660 3.6079 0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -0.2710 2.6185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 3.0082 -0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6778 -0.9069 -2.3749 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2678 -0.8790 -0.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 2.5219 -1.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7374 -2.9529 -0.3476 N 0 0 3 0 0 0 0 0 0 0 0 0
3.4791 0.6804 0.5181 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 -0.1855 -1.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7107 -1.2281 0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2848 2.7810 -0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5485 0.9305 0.5496 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3391 3.1129 0.8869 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 1.4399 0.8158 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9552 0.6459 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 -2.2517 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2004 0.2050 -0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 -2.4302 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6515 -0.8624 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -0.1234 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 -2.7586 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 -1.0502 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 -1.5100 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5887 2.7375 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 -2.0639 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8887 -0.3556 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 -4.2020 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4773 -0.5849 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7322 -2.0216 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3986 0.5963 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5336 0.1019 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 2.0467 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4054 2.2220 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.7105 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9506 -0.2467 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8136 1.2464 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2588 1.0878 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 -0.4251 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 0.6895 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0408 -3.2585 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 -1.9600 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 -3.6878 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 -0.5931 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 -2.4767 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 0.5914 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0046 -4.6420 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 -4.0531 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 -4.9494 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9012 -3.0850 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5050 4.4539 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2332 3.7935 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5140 -1.4033 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1868 2.7960 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2112 4.1136 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 24 2 0 0 0 0
4 28 1 0 0 0 0
4 52 1 0 0 0 0
5 28 2 0 0 0 0
6 32 2 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 23 1 0 0 0 0
9 30 2 0 0 0 0
10 29 1 0 0 0 0
10 31 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 51 1 0 0 0 0
12 31 1 0 0 0 0
12 33 2 0 0 0 0
13 33 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 28 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 26 2 0 0 0 0
22 43 1 0 0 0 0
23 29 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
4.3 InChlKey
HLIXOCXUWGDBNP-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN(CC1=CN=C2C(=N1)C(=O)NC(=N2)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
CN(CC1=CN=C2C(=N1)C(=O)NC(=N2)N)C3=CC=C(C=C3)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
