3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.3214 0.8494 1.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8001 -0.7193 2.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 -2.8281 -0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 -3.2558 0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0886 -2.6811 -0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 -2.0757 -2.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 3.2243 1.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 2.8966 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 0.7401 0.7467 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8555 2.4513 -1.2947 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 -1.8348 -0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 3.4274 -1.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 2.7246 0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 -1.2649 -0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 4.4579 -1.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3508 0.4184 -0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9250 1.6713 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 -0.6764 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 1.6578 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 2.5016 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 1.6951 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -1.9524 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 0.0956 1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3728 -2.8424 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4884 3.5402 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 -2.6633 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1665 -1.3524 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 -1.2249 -0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7135 -2.1744 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1626 -2.7744 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2114 -1.4633 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9349 0.2035 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 -2.2907 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 1.0789 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9450 -2.0322 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 2.4722 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 0.0239 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 2.2834 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 1.4201 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 -0.3015 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 -0.9580 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 3.1195 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 0.4366 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 2.8272 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8649 -3.7129 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1895 -3.1158 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4985 -0.8245 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -1.7201 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -3.3224 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8562 -1.0145 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6714 0.6816 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0322 0.1683 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 -0.4859 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 0.6168 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 1.1712 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1897 5.0956 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 4.5266 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4630 -3.1851 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8133 4.1410 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 23 2 0 0 0 0
3 24 2 0 0 0 0
4 33 2 0 0 0 0
5 35 1 0 0 0 0
5 58 1 0 0 0 0
6 35 2 0 0 0 0
7 36 1 0 0 0 0
7 59 1 0 0 0 0
8 36 2 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 42 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 24 1 0 0 0 0
12 20 1 0 0 0 0
12 25 2 0 0 0 0
13 21 1 0 0 0 0
13 25 1 0 0 0 0
13 44 1 0 0 0 0
14 28 1 0 0 0 0
14 33 1 0 0 0 0
14 53 1 0 0 0 0
15 25 1 0 0 0 0
15 56 1 0 0 0 0
15 57 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 32 1 0 0 0 0
28 35 1 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
32 34 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
34 36 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C21H23N7O8/c22-21-25-17-16(19(34)26-21)28(10-30)13(7-23-17)8-27(9-29)12-3-1-11(2-4-12)18(33)24-14(20(35)36)5-6-15(31)32/h1-4,9-10,13-14H,5-8H2,(H,24,33)(H,31,32)(H,35,36)(H4,22,23,25,26,34)/t13?,14-/m0/s1
4.3 InChlKey
NQACWOLNMUVBMP-KZUDCZAMSA-N
4.4 Canonical SMILES
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CN(C=O)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
