3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-0.3111 -2.7089 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9370 1.5161 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 -2.4439 1.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 0.0754 -0.5158 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3344 -0.7418 0.5116 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2783 0.1643 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -0.3553 -0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3791 -1.4650 -1.1863 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0313 0.0593 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8587 -1.1070 -1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 0.1370 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4800 0.0950 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 1.4058 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 -2.0656 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -3.0614 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8707 0.2946 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0289 1.5328 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 0.3186 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 0.9060 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9992 2.1496 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 2.6651 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3022 0.6978 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2515 1.9315 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4995 0.4799 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1389 -1.5467 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 1.0463 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 -0.6654 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 -0.8448 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4912 -1.9572 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 -0.7300 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4677 -0.8527 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2859 0.8992 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 2.2856 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9321 1.4081 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5914 -3.1733 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 -4.0304 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6126 0.3495 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1506 -0.5406 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2880 0.7285 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 2.4833 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 1.0877 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -0.0961 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 2.7141 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 3.6362 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1973 0.0864 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1023 2.3135 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7aS)-6-(oxan-4-yl)-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
4.2 InChl
InChI=1S/C17H23N3O3/c21-17-12-23-16-11-19(14-4-7-22-8-5-14)10-15(16)20(17)9-13-3-1-2-6-18-13/h1-3,6,14-16H,4-5,7-12H2/t15-,16+/m1/s1
4.3 InChlKey
ATZNOAVVBJACSG-CVEARBPZSA-N
4.4 Canonical SMILES
C1COCCC1N2C[C@@H]3[C@H](C2)OCC(=O)N3CC4=CC=CC=N4
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
