3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
2.3528 -0.8416 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 1.7188 1.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7637 -2.3700 0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 0.1404 1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 1.8387 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 -0.6178 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 -0.3899 1.4174 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 0.3989 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4544 -0.7137 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 -0.1599 -1.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4832 1.1423 -1.0902 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4868 -1.1268 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 0.2366 -0.5700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9253 0.6788 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 1.3455 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5442 2.9910 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 -1.3047 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 -0.7076 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7271 -0.8144 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9850 -0.4035 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 -2.0054 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1412 0.1270 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7986 -1.8928 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 0.3760 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3689 0.6560 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3528 1.6981 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 -0.5618 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 1.7723 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4673 -2.1508 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 -1.1520 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2660 0.6828 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 1.3695 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3662 0.5016 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 3.7227 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 2.6746 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1212 3.4434 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7351 -0.5505 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -2.9681 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 -2.7744 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5182 1.7025 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3239 0.6039 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2401 0.0822 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9802 1.8015 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9849 1.7823 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6326 2.5223 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
8 24 1 0 0 0 0
9 23 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 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
17 18 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,6aS)-1-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-3-(2-methylpyrimidin-4-yl)oxy-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
4.2 InChl
InChI=1S/C17H19N5O4/c1-9-6-12(20-26-9)16(23)22-7-11-13(8-22)21(3)17(24)15(11)25-14-4-5-18-10(2)19-14/h4-6,11,13,15H,7-8H2,1-3H3/t11-,13+,15-/m0/s1
4.3 InChlKey
XCAMWSQKBILAOZ-LNSITVRQSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)C(=O)N2C[C@H]3[C@@H](C2)N(C(=O)[C@H]3OC4=NC(=NC=C4)C)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
7. 相关靶点
8. 相关疾病
