3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
0.8317 3.0464 0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9441 1.5489 0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 2.0784 -1.7379 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9427 1.2061 -1.0230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5323 -0.0403 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -1.0182 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 -0.8819 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5637 0.3060 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 2.0192 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9170 -0.2187 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1704 -2.1478 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 -2.0222 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 0.2698 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6918 2.4193 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4188 -1.3519 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 -2.3151 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 -2.0216 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 -0.8765 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 0.9283 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 0.5299 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -2.9167 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0336 -2.9444 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 1.1532 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3920 3.0266 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 3.0985 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2233 1.8240 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 2.8676 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 1.5727 -2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 -1.4738 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9303 -3.1952 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4662 -2.9167 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7385 -0.8652 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-amino-5-methyl-7H-benzo[d][1]benzazepin-6-one
4.2 InChl
InChI=1S/C15H14N2O/c1-17-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(16)15(17)18/h2-9,14H,16H2,1H3
4.3 InChlKey
SWCIHHYNMAJVKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C3=CC=CC=C3C(C1=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
