3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
1.3443 -1.8468 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 2.3406 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1889 0.3069 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1225 -0.0427 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9555 1.2041 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 -0.8895 -0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 2.2606 -0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5815 -0.0724 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6672 -0.5975 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 -0.1046 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4346 1.2005 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 -0.8732 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -0.9280 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1596 -0.6283 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 1.3235 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 -1.9364 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1999 -0.7169 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2950 0.1135 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 1.2932 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 1.7991 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2030 1.8337 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 0.9637 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3387 -1.8488 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4902 -0.3230 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9046 -1.0667 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 -0.4145 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9877 -1.1288 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 -1.9012 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -2.7166 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2903 -1.8566 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 -2.2761 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1740 0.2486 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 -1.4187 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 -1.0707 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3508 2.1965 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 2.1528 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 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 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 10 2 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-tert-butyl-5-oxo-3-propan-2-yl-1,2,4-triazole-1-carboxamide
4.2 InChl
InChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)
4.3 InChlKey
ORFPWVRKFLOQHK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=NN(C(=O)N1N)C(=O)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
