3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-2.5244 3.9221 2.8741 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 1.8570 -1.1377 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -1.4656 -0.5284 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0107 1.5150 -0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4125 3.0555 -1.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2033 -1.7617 0.3262 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -1.2169 0.4618 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 -3.5916 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 -2.3409 -0.3194 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 0.0126 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 0.3732 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 -1.2646 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9329 -2.4587 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 -0.4803 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3737 -2.4946 1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9319 0.1845 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 0.9218 2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6782 1.5779 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 -3.5927 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5462 2.1245 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 2.4488 2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 -2.3870 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 1.3353 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1715 -0.3550 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9133 -1.2876 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 1.9568 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9658 0.2667 -2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 1.4226 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 0.0070 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 -1.5343 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 0.8015 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3929 1.0504 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1960 -0.4909 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7129 1.8891 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 -3.5322 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5036 -2.1222 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 0.6926 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 1.8362 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 -4.5656 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 2.7903 3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -3.2661 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 2.8568 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9362 -0.1494 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1322 1.9066 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4302 0.2390 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -2.5368 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 2.0481 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2474 -0.7242 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6250 2.2752 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 34 1 0 0 0 0
4 49 1 0 0 0 0
5 34 2 0 0 0 0
6 14 2 0 0 0 0
6 15 1 0 0 0 0
7 12 2 0 0 0 0
7 22 1 0 0 0 0
8 19 1 0 0 0 0
8 22 2 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
9 41 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 20 2 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
29 32 1 0 0 0 0
29 45 1 0 0 0 0
30 33 2 0 0 0 0
30 46 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 47 1 0 0 0 0
33 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
4.2 InChl
InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
4.3 InChlKey
HHFBDROWDBDFBR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=C(C=CC=C4F)F)NC5=CC=C(C=C5)C(=O)O
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
