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
-5.3862 2.3728 -0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4612 0.0870 -3.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 1.0033 2.3053 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7032 2.6514 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9747 2.3113 -1.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0476 -3.0130 -0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2916 -2.3505 1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 -0.3667 -1.3014 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 -2.2050 0.5358 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5049 -0.6920 -0.9841 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7684 -0.5658 1.6197 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8560 1.6173 0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5708 0.9189 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 1.0192 2.6152 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7424 -1.6221 -1.1093 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6440 -2.7271 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5139 -1.3785 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4181 0.0094 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8663 -0.8910 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8777 1.4311 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 0.3654 -2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.3227 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2539 0.6376 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9207 1.2702 0.5520 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6517 0.3428 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0578 -0.6166 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7693 0.0477 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 0.4204 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 0.7145 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -0.2449 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5155 0.8067 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9967 -0.9727 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5078 2.1066 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8288 -2.1652 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3917 -1.9716 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3363 -3.0592 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 -3.6021 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 -2.3456 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7879 -0.8009 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8030 -2.8510 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 -0.4684 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 1.2356 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2371 2.5516 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8498 1.9256 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 0.5841 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 -1.1343 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7484 0.3885 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2984 -0.4670 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 1.2583 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 -0.4874 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4227 0.6707 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5118 -0.4877 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0320 -1.3530 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5213 0.3646 3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5396 1.9654 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0751 3.2057 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6021 -3.7782 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 21 2 0 0 0 0
3 31 2 0 0 0 0
4 33 1 0 0 0 0
4 56 1 0 0 0 0
5 33 2 0 0 0 0
6 34 1 0 0 0 0
6 57 1 0 0 0 0
7 34 2 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 40 1 0 0 0 0
10 17 1 0 0 0 0
10 22 1 0 0 0 0
10 41 1 0 0 0 0
11 19 1 0 0 0 0
11 23 2 0 0 0 0
12 20 1 0 0 0 0
12 23 1 0 0 0 0
12 43 1 0 0 0 0
13 24 1 0 0 0 0
13 31 1 0 0 0 0
13 51 1 0 0 0 0
14 23 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 36 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 19 2 0 0 0 0
18 20 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
24 27 1 0 0 0 0
24 33 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
32 53 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)methylamino]benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1
4.3 InChlKey
VVIAGPKUTFNRDU-ABLWVSNPSA-N
4.4 Canonical SMILES
C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=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)CNC3=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
