3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
6.7262 2.8415 -1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 1.7175 1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2753 1.5513 -2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0606 -2.2869 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9132 -0.6930 2.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8945 -3.4783 -2.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1524 1.4956 -1.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8964 0.8742 -0.3064 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6460 -2.2893 -0.8165 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 -0.6449 -0.3459 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3388 -0.8086 1.9631 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8098 2.3116 -0.5732 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4309 1.1882 1.4039 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4907 3.1906 0.7961 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1073 1.6225 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0881 0.8978 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6213 -0.4475 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6251 0.1278 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5552 -1.4843 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 0.9867 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 -2.7205 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 1.9678 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 -0.2721 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -0.2782 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3603 -1.0781 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -1.0843 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 -1.6610 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5749 -1.1275 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 0.2796 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4102 -1.7413 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9559 -2.7697 -2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4669 0.2159 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8363 1.4051 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5780 2.1917 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8212 2.5734 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9441 1.5558 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6021 0.7351 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1546 -0.2961 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7851 -1.1337 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 0.1887 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0663 -3.0470 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1490 -3.6076 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 0.0326 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 0.0373 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0211 -1.3439 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2534 -1.3501 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3217 -2.5567 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 -2.4468 -2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 3.0768 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9727 3.1162 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6933 -2.7216 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0932 3.1857 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 3.9630 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 49 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 28 1 0 0 0 0
4 51 1 0 0 0 0
5 28 2 0 0 0 0
6 31 2 0 0 0 0
7 33 2 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 40 1 0 0 0 0
9 19 1 0 0 0 0
9 21 1 0 0 0 0
9 31 1 0 0 0 0
10 27 1 0 0 0 0
10 29 2 0 0 0 0
11 30 1 0 0 0 0
11 32 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 50 1 0 0 0 0
13 32 1 0 0 0 0
13 34 2 0 0 0 0
14 34 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 28 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
21 27 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 30 2 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 47 1 0 0 0 0
31 48 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-formylamino]benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/t13-/m0/s1
4.3 InChlKey
UGWUWNVTCLDEOG-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C=O
4.5 lsomeric SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C=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
