3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-2.9635 -2.0783 -1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 1.1729 -1.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 -3.8498 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1729 1.1143 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2648 -2.1816 0.2581 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9352 0.2953 0.4004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4418 2.6871 1.1129 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 2.7194 -0.8360 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1202 -0.8335 0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6232 -2.1858 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6919 -0.7840 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 -3.0798 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 0.2172 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 1.5727 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0369 -1.1827 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 -2.6617 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5622 2.3266 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 -1.6728 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1199 -0.7621 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -1.6468 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 3.3522 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 2.4227 2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 3.3594 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1480 0.1743 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1633 -0.7104 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 0.2002 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1169 2.0151 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 -0.8511 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 -2.5770 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6684 -0.4017 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 -0.1933 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -3.4958 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -3.8905 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 1.3954 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5940 2.1904 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9428 -1.5864 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 -1.1044 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3484 -0.7845 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1400 -2.3497 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3431 3.7479 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 2.9499 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2100 1.3462 2.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 2.7871 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0241 3.7918 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 0.8484 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 -0.6945 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 2.6717 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 2.6562 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1951 1.4854 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 13 2 0 0 0 0
3 16 2 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 17 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7aS)-6-(4-methoxybenzoyl)-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
4.2 InChl
InChI=1S/C19H22N4O4/c1-21-8-7-20-17(21)11-23-15-9-22(10-16(15)27-12-18(23)24)19(25)13-3-5-14(26-2)6-4-13/h3-8,15-16H,9-12H2,1-2H3/t15-,16+/m1/s1
4.3 InChlKey
XZISDLNYOAYAKS-CVEARBPZSA-N
4.4 Canonical SMILES
CN1C=CN=C1CN2[C@@H]3CN(C[C@@H]3OCC2=O)C(=O)C4=CC=C(C=C4)OC
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
