3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-1.9262 2.5179 1.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -2.4413 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 -0.9788 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 -2.7781 1.6278 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -0.7230 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4519 -0.1959 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 0.5511 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 1.2118 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9648 1.7076 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 1.9980 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -1.7900 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 -0.8529 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 0.7138 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 1.9217 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 -2.1007 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7027 -1.6070 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 -0.3539 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7009 -0.1351 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 1.2529 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2202 2.0820 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 2.8977 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 -2.7753 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -1.9388 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1940 1.6838 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5646 3.0101 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 -2.4405 -2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2214 -0.2031 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5727 -0.6625 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5341 1.8159 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5148 -3.5883 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5249 -2.4501 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 2.1312 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 1.0662 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9780 2.7508 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 15 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxybenzo[b][1]benzazepine-11-carboxamide
4.2 InChl
InChI=1S/C16H14N2O2/c1-20-15-10-11-6-2-4-8-13(11)18(16(17)19)14-9-5-3-7-12(14)15/h2-10H,1H3,(H2,17,19)
4.3 InChlKey
PIZOFBKQWNPKDK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N
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
