3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-0.9083 1.4842 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 -1.4842 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 -0.5880 0.4427 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 0.5880 0.4428 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8463 0.3277 0.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8462 -0.3276 0.3807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9988 -0.3280 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 0.3280 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3182 1.5710 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 -1.5711 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7085 0.2024 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7084 -0.2024 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 -1.5910 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1659 0.6476 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4658 1.5910 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1660 -0.6476 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1407 0.5760 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1407 -0.5760 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6664 -0.6331 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 0.6330 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 1.6018 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6879 2.4900 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 -1.6019 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 -2.4900 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 -2.3386 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 -2.0527 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -1.3632 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5157 1.0174 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 0.1560 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 1.5105 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 2.0526 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 2.3385 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7942 1.3631 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8912 -1.5105 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0107 -0.1560 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -1.0174 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 11 2 0 0 0 0
4 6 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 16 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 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-propan-2-yl-2-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole
4.2 InChl
InChI=1S/C12H20N2O2/c1-7(2)9-5-15-11(13-9)12-14-10(6-16-12)8(3)4/h7-10H,5-6H2,1-4H3/t9-,10-/m0/s1
4.3 InChlKey
ZSZOYMBXNYZPFL-UWVGGRQHSA-N
4.4 Canonical SMILES
CC(C)C1COC(=N1)C2=NC(CO2)C(C)C
4.5 lsomeric SMILES
CC(C)[C@@H]1COC(=N1)C2=N[C@@H](CO2)C(C)C
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
