3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.6870 1.4145 2.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 0.2670 -1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 1.4566 1.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 0.4465 0.3574 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -0.1995 -1.3129 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 0.3107 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1649 -1.1076 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 -1.3425 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 -0.2515 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 1.1050 1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1547 1.0334 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -2.1691 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6856 -2.6543 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9088 -0.5253 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1195 1.9439 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9051 2.3837 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 0.4129 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4576 -3.4579 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 0.5647 -0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8729 -3.7006 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 0.4016 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9451 1.6343 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 2.0334 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 0.7578 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 0.5506 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0114 -2.0069 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -2.8780 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 -1.4874 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 2.9378 0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9548 2.1349 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 3.4056 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3761 2.3288 3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0929 -4.2674 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5703 0.1582 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -4.7011 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4637 0.1541 -2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 2.3632 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 2.6130 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8634 2.1592 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 2.4742 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9935 -1.1916 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1983 -0.1033 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 17 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
11 15 2 0 0 0 0
12 18 1 0 0 0 0
12 26 1 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
15 22 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 23 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-N-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanamide
4.2 InChl
InChI=1S/C18H19N3O2/c1-11(19)17(22)20-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)21(2)18(16)23/h3-11,16H,19H2,1-2H3,(H,20,22)/t11-,16-/m0/s1
4.3 InChlKey
OSDQYEDPZCYWRA-ZBEGNZNMSA-N
4.4 Canonical SMILES
CC(C(=O)NC1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)N
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)N
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
