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
-1.5323 3.2833 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1730 0.5817 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 1.9361 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 -0.3693 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 -1.2844 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 1.0208 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 -0.6872 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4927 -1.4563 1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 -1.4784 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3858 -0.4137 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 0.6673 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3163 -0.1698 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 2.1451 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5451 -1.1938 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1566 -2.5815 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 1.4330 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4677 -1.8360 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 -0.8343 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 -2.3338 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -1.8705 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -0.8676 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 -2.3505 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6752 0.1571 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6912 0.1715 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9612 -1.3460 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 2.7386 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6874 -2.2037 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 -0.6627 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 -0.6398 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8474 -3.1362 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 -3.1602 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2492 -2.5175 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 26 1 0 0 0 0
4 11 2 0 0 0 0
4 12 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 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
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 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
4. 国际命名与标识
4.1 IUPAC Name
6-(tert-butylamino)-4-(ethylamino)-1H-1,3,5-triazin-2-one
4.2 InChl
InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
4.3 InChlKey
OYTCZOJKXCTBHG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=NC(=O)NC(=N1)NC(C)(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
