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
-3.3273 2.2270 0.2537 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6583 1.8343 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 -2.1259 0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4339 -0.1629 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9580 -0.0628 0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 1.9632 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 1.1189 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3203 -2.9510 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3564 0.6460 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 2.0288 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 -3.0545 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0020 -4.3291 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4431 1.1965 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -0.7152 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 1.2731 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 1.1137 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 0.2488 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 -2.5331 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 2.8470 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -2.5403 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6272 -0.0476 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 1.4898 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 0.1286 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 2.9253 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 1.5068 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 2.3591 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6855 -3.7066 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0303 -3.4670 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0911 -2.0773 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 -4.2511 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 -4.9739 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7917 -4.8248 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1809 0.8374 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4829 1.6269 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6662 0.2116 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 13 2 0 0 0 0
4 14 1 0 0 0 0
5 14 2 0 0 0 0
5 15 1 0 0 0 0
6 13 1 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 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
4. 国际命名与标识
4.1 IUPAC Name
6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
4.3 InChlKey
AAEVYOVXGOFMJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NC1=NC(=NC(=N1)SC)NC(C)C
4.5 lsomeric SMILES
-
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
