3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-0.4123 -2.8129 -0.4421 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 0.9710 0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 1.9989 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5280 1.5162 0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0781 -0.2370 -0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2583 -0.7629 -0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9307 0.0624 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 1.6441 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 0.7291 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 -0.3265 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 2.8657 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 1.1032 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4917 0.5628 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7200 1.0465 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0370 -1.0850 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 -2.9267 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 -4.3491 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 -0.8419 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2539 0.8784 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9696 1.9689 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 2.9603 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9730 0.0555 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 1.6439 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8515 1.0053 1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4502 -0.8492 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1470 -0.9919 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 0.5560 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9777 2.6188 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 3.6795 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5265 3.2467 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 0.1954 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 0.8544 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 1.8394 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 -2.6045 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7561 -2.2651 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 -4.6912 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -5.0445 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 -4.4053 0.6714 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 20 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 21 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 18 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
4.2 InChl
InChI=1S/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)
4.3 InChlKey
NPWMZOGDXOFZIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCSC1=NC(=NC(=N1)NC(C)C)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
