3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
0.6741 0.1264 -2.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0669 0.3688 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3345 0.3701 -1.0776 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1566 1.0748 1.1676 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 -1.8233 0.6382 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 -0.7547 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 0.6260 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9610 0.6829 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -1.8544 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 -0.7134 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7705 0.7818 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 0.8245 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 1.0177 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 0.3891 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 -0.5329 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 -0.5832 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6449 -1.0099 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8485 0.9268 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8356 1.3745 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 -1.6055 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -2.8048 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -2.0284 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9523 -0.4779 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9383 -1.6786 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8799 0.0454 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 0.1185 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 1.5873 0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5996 1.1382 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6848 1.2680 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 -1.3058 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 -0.8043 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 -2.5970 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8568 -2.0031 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 11 2 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 13 2 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
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 15 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
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[6-(2-methylpropyl)-2-oxo-1H-pyrazin-3-yl]propanamide
4.2 InChl
InChI=1S/C11H17N3O2/c1-7(2)5-8-6-13-9(11(16)14-8)3-4-10(12)15/h6-7H,3-5H2,1-2H3,(H2,12,15)(H,14,16)
4.3 InChlKey
VIGDUHKZIUVNAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1=CN=C(C(=O)N1)CCC(=O)N
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
