3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
0.2873 1.9575 1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3646 -2.2907 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 1.7450 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 -1.4555 0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 0.2950 0.3946 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9567 -0.1936 1.0659 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1237 0.3179 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 0.6489 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 -0.5875 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2178 -0.0073 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7357 -1.3950 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 0.7977 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 0.5449 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -0.3774 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 1.3140 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 -0.3116 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 -0.6754 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3103 0.9876 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 -2.3108 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 -1.5815 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3696 -0.1321 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4409 -0.7176 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 1.7555 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2064 0.0717 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2067 0.9375 -2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 2.3324 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 -0.8691 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 -1.1217 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 0.2098 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 26 1 0 0 0 0
2 11 2 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 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 11 1 0 0 0 0
10 13 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 14 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
4.2 InChl
InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)
4.3 InChlKey
CEIZFXOZIQNICU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C1C(=C(C(=O)N1)C(=O)C)O
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
