3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.4855 2.3522 0.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 -2.0086 -0.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2845 -0.1467 0.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3241 0.0396 0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 0.7968 -0.7980 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8409 -0.5314 -0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6051 0.9931 0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8458 1.7659 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1590 -0.9390 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 -1.3878 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 1.4723 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1228 1.3006 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -1.1497 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 1.3375 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4049 -0.7849 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4889 -0.1878 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5319 0.1030 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7527 -0.2982 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 -1.5313 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3557 0.8258 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5253 -1.6019 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0493 -0.4196 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9387 -0.7663 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4673 1.2282 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 1.6299 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7138 2.8398 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -2.0067 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 -0.7763 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 -2.4435 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -1.2333 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 2.5402 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2662 0.9624 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 1.5186 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9737 1.8518 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 -1.0509 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 -2.0217 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5949 0.6459 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3202 -1.0806 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1920 0.7516 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9135 0.6980 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 -0.5165 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 -2.4433 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 1.8200 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 -2.5522 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9606 -0.4205 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 20 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 17 1 0 0 0 0
16 18 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
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,9aR)-2-acetyl-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
4.2 InChl
InChI=1S/C17H23N3O2/c1-13(21)19-7-4-15-9-17(22)20(8-5-16(15)12-19)11-14-3-2-6-18-10-14/h2-3,6,10,15-16H,4-5,7-9,11-12H2,1H3/t15-,16+/m1/s1
4.3 InChlKey
LWIWFLHZTWLASW-CVEARBPZSA-N
4.4 Canonical SMILES
CC(=O)N1CC[C@@H]2CC(=O)N(CC[C@H]2C1)CC3=CN=CC=C3
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
