3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-3.6464 1.2407 -1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 0.3908 -1.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1707 -1.3117 0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 1.3050 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7357 -0.3034 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0794 -2.9343 -0.8804 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1745 1.2034 1.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8564 2.1855 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2608 2.0767 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 1.4031 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5178 -0.2828 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 2.1194 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2573 2.2388 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0060 -0.5865 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 0.9835 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 0.4361 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -0.4970 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -1.3786 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2004 -1.4556 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -2.2507 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1645 -2.2802 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6894 -0.4472 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5797 -1.8552 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5002 1.4660 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6074 3.1936 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6951 2.8452 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5033 1.1044 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 2.4078 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 0.6988 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 -0.8624 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -0.6396 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 3.0511 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7790 2.0882 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 2.0940 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 3.2522 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 -1.6451 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 -0.0135 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 -1.1361 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 0.1008 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 -1.1928 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -2.2882 -0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 -1.7138 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 -2.7866 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8376 -3.0101 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5498 -1.6834 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3998 -2.9560 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9884 -2.8947 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9307 0.3319 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4851 0.0367 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6114 -1.0203 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 -3.3771 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9915 -3.3205 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 23 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 23 1 0 0 0 0
6 51 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 13 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 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4aS,9aR)-2-(3,3-dimethylbutanoyl)-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-7-yl]acetamide
4.2 InChl
InChI=1S/C17H29N3O3/c1-17(2,3)9-16(23)19-6-4-12-8-15(22)20(11-14(18)21)7-5-13(12)10-19/h12-13H,4-11H2,1-3H3,(H2,18,21)/t12-,13-/m0/s1
4.3 InChlKey
YNKBUZYAZGGGSB-STQMWFEESA-N
4.4 Canonical SMILES
CC(C)(C)CC(=O)N1CC[C@H]2CC(=O)N(CC[C@H]2C1)CC(=O)N
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
