3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-5.7272 -0.8101 0.3800 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 2.4685 -1.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2769 -0.5993 -0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3604 1.2760 0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 -0.8919 -0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4710 2.0975 0.0939 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -1.6872 -0.5484 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 0.0517 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 1.2748 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6044 -0.8208 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 0.4039 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9504 -0.4535 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7263 1.7397 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 -1.9354 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 -2.0274 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1362 3.3646 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 0.3852 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7059 -2.0218 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 0.1666 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3960 -0.8170 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5936 -0.0858 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6082 -1.0784 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3788 1.0174 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 1.8507 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 -2.8387 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -2.9920 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 3.1658 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 3.9888 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4727 3.8969 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2774 1.3093 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 -2.9596 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7046 0.8719 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7423 0.0649 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6280 -0.7167 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4945 -2.0466 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4573 -1.2526 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
4.2 InChl
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
4.3 InChlKey
OFBIFZUFASYYRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C
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
