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
2.9082 -2.3670 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4763 -0.1537 -0.9164 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 -1.6184 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 -3.1516 1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 0.8240 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 -0.4298 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 0.9296 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -1.7871 0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7233 -0.3278 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3715 -1.4895 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 1.9565 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 2.1898 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 3.1932 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8246 3.3134 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2083 0.7079 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 -1.2714 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 0.8013 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 -1.1778 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 -0.1415 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 -1.1235 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 0.0790 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 1.8979 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 2.3031 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1942 4.0646 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 4.2790 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5570 1.4355 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -2.0821 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 -3.8065 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4593 -3.3696 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 1.6025 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 -1.9108 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5169 -0.0698 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 6 2 0 0 0 0
3 8 1 0 0 0 0
4 8 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-amino-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
4.2 InChl
InChI=1S/C15H13N3O/c16-14-15(19)17-12-9-5-4-8-11(12)13(18-14)10-6-2-1-3-7-10/h1-9,14H,16H2,(H,17,19)
4.3 InChlKey
GLUWBSPUUGLXCW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)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
