3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-6.4956 0.2625 1.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 2.6491 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 0.4751 2.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 -4.0034 -0.8269 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 -2.7195 -2.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 1.1326 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 2.9696 -0.5332 N 0 0 3 0 0 0 0 0 0 0 0 0
4.3054 0.6504 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 -0.5518 2.3295 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6926 -2.5661 1.4799 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3830 -2.7566 -0.8088 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2844 -0.8642 -2.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 -4.6089 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 0.7754 0.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0069 -0.3859 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3991 -1.7291 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 2.7398 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 2.7830 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3269 2.2931 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7922 2.0538 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1537 0.4898 1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 2.3188 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6971 2.9350 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 2.0929 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6785 2.7092 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 1.3290 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4991 3.4087 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -2.8433 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6459 0.7498 2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5883 -0.6509 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 -1.2708 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 -1.4527 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0186 -0.0115 3.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 -5.1585 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1668 -3.2443 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2537 1.6551 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0968 -0.5010 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6659 -0.1375 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7430 -2.0067 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 -1.6573 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 0.6163 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4730 3.3168 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 3.2326 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 2.1620 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1797 3.2616 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 1.8018 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 2.8609 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 3.5218 -1.5193 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4096 2.6786 -2.5272 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1372 4.3848 -2.0564 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2673 1.2847 2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0961 -0.1711 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8455 0.8404 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5630 -0.9193 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1326 -5.0099 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 -5.3699 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 -6.0102 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7095 -0.0718 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6363 -1.4661 -2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 -5.0200 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8237 -5.1591 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 33 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 34 1 0 0 0 0
5 28 2 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 26 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 35 2 0 0 0 0
11 32 2 0 0 0 0
11 35 1 0 0 0 0
12 32 1 0 0 0 0
12 58 1 0 0 0 0
12 59 1 0 0 0 0
13 35 1 0 0 0 0
13 60 1 0 0 0 0
13 61 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 28 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 26 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
M ISO 3 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
dimethyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioate
4.2 InChl
InChI=1S/C22H26N8O5/c1-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-6-4-12(5-7-14)20(32)27-15(21(33)35-3)8-9-16(31)34-2/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,32)(H4,23,24,25,28,29)/i1D3
4.3 InChlKey
DIQFVFAFHNQUTG-FIBGUPNXSA-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)OC)C(=O)OC
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)NC(CCC(=O)OC)C(=O)OC
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
