3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
6.6948 -0.3640 -2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 2.2752 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 -0.1271 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 -4.4354 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7129 -3.2077 2.2085 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2037 3.0043 0.4138 N 0 0 3 0 0 0 0 0 0 0 0 0
3.7291 0.6932 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9019 0.7691 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 -0.5736 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5686 -2.4846 -1.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -2.5150 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9153 -0.5693 2.3629 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 -4.4229 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0924 0.2330 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3888 -0.9118 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8319 2.6776 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -2.2029 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9858 2.8117 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 2.0337 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 1.6911 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 2.8791 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 2.1543 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 2.5571 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 1.8323 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 1.3764 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3769 -0.1094 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8464 3.5500 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 -3.2966 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 0.7122 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 -0.5165 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1834 -1.2067 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 -1.2314 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 -3.0753 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7388 1.0833 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2059 -0.5609 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4586 -1.1542 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 0.1981 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9031 3.4144 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 3.1795 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 -1.9915 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 -2.5956 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 3.2833 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 1.9851 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8376 2.7170 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 1.4582 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7815 2.8552 2.4376 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4056 4.5128 1.8737 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9141 3.7304 1.4235 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9263 1.1749 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8808 -0.5696 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4373 -5.1528 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 -1.1083 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2775 0.1910 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 -4.9084 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -4.8869 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 50 1 0 0 0 0
2 20 2 0 0 0 0
3 26 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 16 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 37 1 0 0 0 0
8 25 1 0 0 0 0
8 30 2 0 0 0 0
9 29 1 0 0 0 0
9 31 2 0 0 0 0
10 31 1 0 0 0 0
10 33 2 0 0 0 0
11 32 2 0 0 0 0
11 33 1 0 0 0 0
12 32 1 0 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
13 33 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
14 15 1 0 0 0 0
14 26 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 40 1 0 0 0 0
17 41 1 0 0 0 0
18 25 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 29 2 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
M ISO 3 46 2 47 2 48 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioic acid
4.2 InChl
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1/i1D3
4.3 InChlKey
FBOZXECLQNJBKD-FUPFOCIHSA-N
4.4 Canonical SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)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)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
