3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
3.4986 0.1952 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 2.6656 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0856 -2.6617 -0.8367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.6337 -0.3069 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 -0.6500 -0.9753 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 -0.7257 0.1981 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5004 -1.2828 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 -0.0486 0.2771 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5823 1.0777 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 0.7085 -0.4807 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1052 1.4479 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0415 -1.4535 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 0.7468 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 0.0760 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 0.6946 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0902 -1.4235 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -0.6879 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 -2.0774 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6652 -1.6855 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3790 -0.1628 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6892 2.0473 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8299 1.1797 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8743 1.2017 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1767 0.2874 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9411 1.7950 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 -1.0516 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 0.2112 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0134 1.0131 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 0.4850 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2770 1.7806 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 0.2912 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 -1.6914 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 -1.9352 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 -1.8563 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 28 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 12 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 9 1 0 0 0 0
8 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
10 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
4.2 InChl
InChI=1S/C11H18N2O3/c1-6(2)3-8-11(16)13-5-7(14)4-9(13)10(15)12-8/h6-9,14H,3-5H2,1-2H3,(H,12,15)
4.3 InChlKey
YEHIUWVXPQQDMC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1C(=O)N2CC(CC2C(=O)N1)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
