3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-5.8139 -1.6315 1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8499 -2.9674 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 2.3404 -0.3278 N 0 0 3 0 0 0 0 0 0 0 0 0
1.3497 0.3436 -0.9858 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 1.7523 0.7596 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 -0.0989 1.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 -2.1420 -0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 -2.2712 -1.5799 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7283 -1.9741 1.2572 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1159 2.2535 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 1.2883 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 1.6190 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3340 3.5567 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 0.1301 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1482 1.3988 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4372 -0.2172 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8834 2.3147 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2643 0.4814 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8912 -0.9176 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 0.3510 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 -0.8073 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 -1.5240 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5910 -1.3784 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8699 -1.9004 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 3.2626 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3978 1.7642 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 4.2958 0.2106 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2136 3.3393 1.5395 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3017 4.0406 0.2993 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2087 -0.0234 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 2.2770 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 3.3459 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 -1.8120 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 0.4779 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0084 -2.0264 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -3.2299 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9568 -2.9334 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3009 -1.4345 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4452 -2.3748 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 39 1 0 0 0 0
2 24 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 16 2 0 0 0 0
5 17 1 0 0 0 0
5 18 2 0 0 0 0
6 18 1 0 0 0 0
6 23 2 0 0 0 0
7 22 2 0 0 0 0
7 23 1 0 0 0 0
8 22 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 23 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 21 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
M ISO 3 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoic acid
4.2 InChl
InChI=1S/C15H15N7O2/c1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13/h2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21)/i1D3
4.3 InChlKey
LWCXZSDKANNOAR-FIBGUPNXSA-N
4.4 Canonical SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)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
