3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-4.0017 0.1597 -0.2696 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 1.9457 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 -0.3615 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 1.0728 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -2.6863 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7794 -1.3096 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 1.8623 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4748 1.1394 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 3.2807 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 1.0822 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1759 0.8389 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4409 -1.3894 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 -2.9245 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 -0.0478 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 -4.4143 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2346 1.7515 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 1.2607 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9373 1.5557 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 0.0612 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7688 3.2682 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 3.8622 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 3.8200 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 1.1916 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 1.4621 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4289 0.0062 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 2.8544 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 -2.4447 0.9821 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0290 -2.5115 -0.7878 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5411 -3.4594 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 -4.8603 1.0435 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4083 -4.9292 -0.7227 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8721 -4.6022 0.2238 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3051 1.9560 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 2.5612 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8045 1.7203 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 12 2 0 0 0 0
4 11 2 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 29 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 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
M ISO 5 27 2 28 2 30 2 31 2 32 2
4. 国际命名与标识
4.1 IUPAC Name
2-N-tert-butyl-6-methylsulfanyl-4-N-(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)/i1D3,6D2
4.3 InChlKey
IROINLKCQGIITA-YRYIGFSMSA-N
4.4 Canonical SMILES
CCNC1=NC(=NC(=N1)SC)NC(C)(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])NC1=NC(=NC(=N1)SC)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
