3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
-0.2044 2.3355 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7476 -1.1847 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 0.7842 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 -0.0217 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3306 -1.2026 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 -0.1142 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2108 1.1937 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 0.0842 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -0.5707 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 -1.3038 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 -1.7567 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3073 -1.9007 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4654 -0.1952 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 0.8007 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8717 0.8810 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -0.8506 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 0.3298 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 1.4269 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -2.2432 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2326 -1.1765 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -1.4124 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 9 2 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-ethyl-3-methylpyrrolidine-2,5-dione
4.2 InChl
InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)
4.3 InChlKey
HAPOVYFOVVWLRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(CC(=O)NC1=O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 卵叶娃儿藤 |
Ovateleaf Tylophora Equivalent plant: Gerbera pilo |
Tylophora ovata |
7. 相关靶点
8. 相关疾病