3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.1325 -0.0619 -0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1861 -0.5873 0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 -0.4584 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1039 -1.0939 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 1.3418 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 0.2743 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7043 1.1694 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3403 -0.9504 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0916 1.9752 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 -1.3205 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 -1.7379 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 -2.3461 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2181 2.1531 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2733 -2.0173 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 3.3703 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 -3.3932 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 3.5373 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 -3.2266 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 4.1467 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 -1.0213 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0336 0.2463 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 -0.9449 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 0.4166 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4797 0.8467 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3894 -0.0642 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 0.5947 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.8418 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2736 -2.2557 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -0.8291 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3590 -2.3059 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -2.4195 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0356 -2.5422 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 1.7107 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 -1.9044 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 3.8609 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -4.3279 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 4.1342 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 -4.0280 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8526 5.2227 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 -1.6260 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9164 -1.6119 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2414 -0.1566 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 1.0274 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1270 -0.3302 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 0.7908 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 10 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 12 2 0 0 0 0
5 9 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 28 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 16 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
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
4.2 InChl
InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
4.3 InChlKey
BCGWQEUPMDMJNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
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
