3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-0.7672 3.3326 -0.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6517 0.2447 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 -1.1386 0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4135 -0.4652 0.1376 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9104 1.7966 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 1.1217 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -1.0762 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 -0.8944 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 0.4793 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -1.0012 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1209 -1.7233 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 -0.6068 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9677 -2.1021 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -0.1190 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 2.1519 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 -1.6895 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 -0.0354 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2908 1.0285 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5152 -2.1001 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 -0.4077 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6834 -0.5342 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0754 -2.0016 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6617 -1.1331 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -1.8198 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5585 -2.7271 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -1.4421 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2458 0.2870 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -0.4445 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 -3.0059 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6229 -2.3012 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 -1.9346 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6154 2.5258 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-bis(propan-2-ylamino)-1H-1,3,5-triazin-2-one
4.2 InChl
InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)
4.3 InChlKey
RUOTUMSRCIMLJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NC1=NC(=NC(=O)N1)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
