3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
5.0622 -1.5316 1.6881 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 -1.2126 -0.5306 O 0 5 0 0 0 0 0 0 0 0 0 0
0.2969 0.2035 0.7193 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0020 -2.3332 -0.4106 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.2309 -0.7496 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 -1.2366 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 -1.9422 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 -0.1458 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4379 1.4014 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 0.4434 -2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 1.9098 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 -0.0450 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3155 2.2115 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 -3.0642 -1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -3.2303 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 -0.6197 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3251 1.8676 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -0.4107 -1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0359 3.4292 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 -0.9793 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 3.0613 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1317 -0.8754 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8936 3.8484 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2226 -0.3251 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -1.6555 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -0.4403 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9213 -1.9360 2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -1.2887 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0127 -2.8524 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 0.3482 -3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0539 -0.1764 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 2.2805 -2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4715 2.4894 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5658 -2.3956 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4107 -3.9746 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0425 -3.2921 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 -2.6334 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5277 -3.6392 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 -4.0305 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 -0.6816 2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 1.3369 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 -0.3336 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 4.0626 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 3.3762 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1081 -1.1480 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4369 4.7831 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 2 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
M CHG 2 2 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine oxide
4.2 InChl
InChI=1S/C19H23ClN2O/c1-22(2,23)13-5-12-21-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)21/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
4.3 InChlKey
ARNOTLDVJSFYBP-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+](C)(CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl)[O-]
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
