3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
5.2295 1.8915 0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4339 2.4256 0.3476 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 0.3763 0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4150 1.2950 -1.6437 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3623 0.6452 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 2.1261 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7647 0.1448 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -0.1526 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 2.8984 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4803 0.9929 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4590 -1.6149 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 0.5026 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7373 -0.3695 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 -1.8658 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 -2.3790 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 3.2096 1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 1.0936 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 -2.2858 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 -3.7671 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6836 1.6533 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -3.6554 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 -4.3974 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 1.2326 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 2.5681 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 2.3378 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 0.1898 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8797 -0.8503 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 2.8089 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 3.9608 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5257 0.6634 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0321 0.8143 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8374 0.0165 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5695 -0.1719 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6631 -2.3576 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 -2.2019 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2124 2.8911 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 4.2700 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 3.1162 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -1.7937 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 -4.3736 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2884 2.3001 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 -4.1428 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 -5.4659 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3050 0.6932 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 18 2 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carbaldehyde
4.2 InChl
InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
4.3 InChlKey
MWTBKTRZPHJQLH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1
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
