3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-4.2890 -0.4797 2.0894 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 -2.9030 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 -0.8600 -0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1901 1.5786 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 2.1128 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 1.0606 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 1.1362 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9735 -0.1246 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -0.2136 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4203 1.7545 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9743 1.6636 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -0.5995 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3425 -0.9733 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 -2.1989 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 1.2727 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 0.8908 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 0.0973 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -0.4323 1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 -2.7820 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1087 0.7881 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 2.3833 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6673 2.9357 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6971 2.5435 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6219 2.6772 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 2.7008 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7402 -1.5052 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1128 -2.0006 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 1.8292 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7508 1.3232 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1801 -1.0446 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -2.0591 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 -3.1524 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 -3.6303 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
10 15 2 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 26 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
4.2 InChl
InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3
4.3 InChlKey
NMZOSOMVILZBJL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
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
