3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
4.2483 1.0591 1.2741 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6975 -1.0469 1.0247 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 1.3086 -1.4550 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 -0.8076 -1.7141 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8048 0.5344 -0.8589 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8306 0.0246 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 -2.2222 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 1.5386 0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 2.8148 0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 -0.9040 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 0.4313 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 -0.3401 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5490 0.6890 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3065 0.7570 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6071 -0.5381 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 -0.0302 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -1.2927 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -1.9339 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0500 -1.6524 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 1.7208 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4851 0.2507 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9855 -1.0366 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2241 -0.3023 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0311 0.9783 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 1.7144 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5312 0.6214 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 1.1845 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9389 -2.2390 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3694 -2.9691 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 -2.4673 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 2.9674 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 3.5057 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4588 -0.9060 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4637 -0.8731 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1036 0.7651 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7931 1.6010 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7883 1.5685 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 22 2 0 0 0 0
8 11 1 0 0 0 0
8 20 2 0 0 0 0
9 20 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 22 1 0 0 0 0
16 21 1 0 0 0 0
17 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-amino-8-(1,1,2,2,2-pentafluoroethyl)-3H-1-benzazepine-4-carboxylate
4.2 InChl
InChI=1S/C15H13F5N2O2/c1-2-24-13(23)9-5-8-3-4-10(14(16,17)15(18,19)20)7-11(8)22-12(21)6-9/h3-5,7H,2,6H2,1H3,(H2,21,22)
4.3 InChlKey
ICZPANLPYRTVSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC2=C(C=C(C=C2)C(C(F)(F)F)(F)F)N=C(C1)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
