3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-2.2113 -3.6071 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8948 -0.8935 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 0.2526 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 1.3405 0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -2.1460 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 -1.0035 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 0.3394 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 1.1393 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 1.1368 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1536 -0.0075 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 -0.9303 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 0.1384 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5828 2.6305 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3980 -2.1050 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 3.7154 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3257 1.6115 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 0.5117 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 1.9591 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 1.6156 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 0.5076 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0195 1.9526 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 -0.5998 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 -0.5994 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 0.8951 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 -1.7839 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 2.7561 0.9020 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9393 2.7494 -0.8711 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2086 1.2500 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2716 3.6353 -0.9045 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2950 3.6444 0.8650 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1755 4.7054 -0.0105 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 11 1 0 0 0 0
3 12 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
M ISO 5 26 2 27 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2-N-tert-butyl-6-chloro-4-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)/i1D3,5D2
4.3 InChlKey
FZXISNSWEXTPMF-RPIBLTHZSA-N
4.4 Canonical SMILES
CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])NC1=NC(=NC(=N1)Cl)NC(C)(C)C
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
