3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
3.0255 -3.0628 0.7470 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 -1.0200 -0.2675 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9700 -0.7563 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4021 -0.3674 -0.0439 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 1.9812 0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5025 -1.5054 -0.3785 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 2.7456 0.5542 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8763 -0.2499 -0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 0.5449 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0397 -0.8983 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 0.3267 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9895 -1.7966 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7375 -0.9917 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 1.2454 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7139 0.7701 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 -0.5828 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 1.4271 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 0.5748 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 0.8491 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 -0.3064 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9504 -1.4735 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 0.8412 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 -1.4943 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 0.8202 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0626 -0.3473 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8567 1.1638 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8591 0.9915 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1073 -1.1559 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0382 -1.0329 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1792 -1.9001 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 -2.7823 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 2.2850 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 3.3623 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4078 3.1964 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -1.1640 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8912 -2.3944 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9440 1.7129 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 22 1 0 0 0 0
4 25 1 0 0 0 0
5 19 2 0 0 0 0
6 13 2 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 36 1 0 0 0 0
24 25 2 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-N-(2-bromo-4,6-difluorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
4.2 InChl
InChI=1S/C17H12BrF2N3OS/c18-10-5-8(19)6-11(20)14(10)23-16(24)15-13(21)9-4-7-2-1-3-12(7)22-17(9)25-15/h4-6H,1-3,21H2,(H,23,24)
4.3 InChlKey
DFNOJNBNTVQPCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=CC3=C(N=C2C1)SC(=C3N)C(=O)NC4=C(C=C(C=C4Br)F)F
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
