3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
4.2936 -0.5263 2.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8232 -2.5574 -1.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2762 4.0121 -0.6589 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4722 -0.2269 2.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7694 2.7208 -1.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5434 -1.0831 0.4285 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4978 -2.9810 -0.6169 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.0696 -0.6740 -0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8288 0.4751 2.2676 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 2.4994 1.4274 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1562 2.7350 -0.8872 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9654 0.8771 -2.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3317 4.5526 0.5785 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9278 -0.7105 0.5604 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2916 0.4755 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 1.7782 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 -2.7341 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 -2.8316 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 -2.2481 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 -1.9896 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 -0.4602 2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 -2.8936 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 -2.3317 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0195 -2.6506 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -2.0887 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6383 -1.3866 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1491 -3.4008 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9535 2.8665 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5194 -0.8181 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3784 0.6189 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 1.2120 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8314 1.4383 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0059 3.1966 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5673 5.1349 -1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5228 -1.5769 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3761 0.6410 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0690 0.2127 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 1.6407 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 2.1063 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 -0.5957 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 -3.3752 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -3.2930 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 -3.2047 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 -2.2014 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 -2.7760 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3289 -1.8089 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 -3.5307 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 -4.3646 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 -2.6511 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1762 -1.3670 2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 -0.3634 3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 5.9801 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 4.9115 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6250 5.4032 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2891 1.4916 -3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3685 0.0977 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6596 5.1160 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2335 4.9440 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 51 1 0 0 0 0
2 20 2 0 0 0 0
3 28 1 0 0 0 0
3 34 1 0 0 0 0
4 21 2 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 40 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 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 55 1 0 0 0 0
12 56 1 0 0 0 0
13 33 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 28 1 0 0 0 0
16 38 1 0 0 0 0
16 39 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 41 1 0 0 0 0
18 42 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 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
4.2 InChl
InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(31)26-14(20(32)33)7-8-15(30)34-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,31)(H,32,33)(H4,22,23,24,27,28)/t14-/m0/s1
4.3 InChlKey
RYGFOBBTCUXHBB-AWEZNQCLSA-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)O
4.5 lsomeric SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)OC)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
